General Information of the Compound
Compound ID
CP0709125
Compound Name
sodium(phenylamino)methanesulfonate
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Synonyms
(Phenylamino)methanesulfonic acid, sodium salt
26021-90-9
Aniline-N-methylsulfonic acid,Na salt
Anilinomethanesulfonate sodium salt
Anilinomethanesulfonic acid, monosodium salt
Anilinomethanesulfonic acid, sodium salt
EINECS 247-417-6
Methanesulfonic acid, (phenylamino)-, monosodium salt
Methanesulfonic acid, 1-(phenylamino)-, sodium salt (1:1)
NSC 57030
Phenylaminomethanesulfonic acid, monosodium salt
Sodium anilinomethanesulfonate
Sodium anilinomethanesulphonate
Sodium phenylaminomethanesulfonate
W-110647
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Structure
Formula
C7H8NNaO3S
Molecular Weight
209.202
Canonical SMILES
O=S(=O)([O-])CNc1ccccc1.[Na+]
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InChI
InChI=1S/C7H9NO3S.Na/c9-12(10,11)6-8-7-4-2-1-3-5-7;/h1-5,8H,6H2,(H,9,10,11);/q;+1/p-1
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InChIKey
AJSINQAAKNYUDA-UHFFFAOYSA-M
CAS
103-06-0
Physicochemical Property
logP
-2.3948
Rotatable Bonds
3
Heavy Atom Count
13
Polar Areas
69.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
13

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 23680200
ChEMBL ID
CHEMBL569351
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00841, Carbonic anhydrase 12
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 6250 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01011, Carbonic anhydrase 9
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 5100 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Sodium phenylaminomethanesulfonate )
Drug Name Sodium phenylaminomethanesulfonate
Target(s)
Carbonic anhydrase IX (CA-IX)
 Target Info 
Inhibitor
Carbonic anhydrase XII (CA-XII)
 Target Info 
Inhibitor