General Information of the Compound
Compound ID
CP0425045
Compound Name
phenyl N-anilino-N-(benzenesulfonyl)carbamate
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Structure
Formula
C19H16N2O4S
Molecular Weight
368.414
Canonical SMILES
O=C(Oc1ccccc1)N(Nc1ccccc1)S(=O)(=O)c1ccccc1
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InChI
InChI=1S/C19H16N2O4S/c22-19(25-17-12-6-2-7-13-17)21(20-16-10-4-1-5-11-16)26(23,24)18-14-8-3-9-15-18/h1-15,20H
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InChIKey
YVUCBVLBCSCUEE-UHFFFAOYSA-N
Physicochemical Property
logP
3.9034
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
75.71
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 127042537
ChEMBL ID
CHEMBL3747740
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: PT02025, Prostaglandin E synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 > 10000 nM
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