General Information of the Compound
Compound ID
CP0071146
Compound Name
3-(4-sulfamoylphenyl)propanoic acid
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Synonyms
3-(4-Sulfamoyl-phenyl)-propionic acid
3-(4-Sulfamoylphenyl)propanoic acid
3-(4-sulfamoylphenyl)propanoic acid
3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID
3-[4-(Aminosulfonyl)phenyl]propanoic Acid
4-(2-Carboxyethyl)benzenesulphonamide
4-(2-carboxyethyl)-benzenesulfonamide
4-(Aminosulphonyl)hydrocinnamic acid
4-carboxyethylbenzenesulfonamide
90610-69-8
AC1MKR5Y
AC1Q55BB
ANW-44559
BAS 12384209
BBL002635
BDBM29277
CHEMBL451332
CTK7J3040
HMS3604J11
JUEONDBIBADVGD-UHFFFAOYSA-N
M28
MolPort-001-769-253
P-CARBOXYETHYLBENZENESULFONAMIDE
SBB011591
SCHEMBL4964212
STK802680
ZINC4362893
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Structure
Formula
C9H11NO4S
Molecular Weight
229.257
Canonical SMILES
NS(=O)(=O)c1ccc(CCC(O)=O)cc1
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InChI
InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)
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InChIKey
JUEONDBIBADVGD-UHFFFAOYSA-N
Physicochemical Property
logP
0.3512
Rotatable Bonds
4
Heavy Atom Count
15
Polar Areas
97.46
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
15

"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: 3161908
SID: 96070582
ChEMBL ID
CHEMBL451332
DrugBank ID
DB08156
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: PT00209, Carbonic anhydrase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 256 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 256 nM
Clinical Information about the Compound
Drug 1 ( 3-(4-sulfamoylphenyl)propanoic acid )
Drug Name 3-(4-sulfamoylphenyl)propanoic acid
Target(s)
Carbonic anhydrase I (CA-I)
 Target Info 
Inhibitor
Carbonic anhydrase II (CA-II)
 Target Info 
Inhibitor