2-[[3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid

C23H19ClN2O4S — CID 1230936

IUPAC2-[[3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid
SMILESO=C(CSCc1ccc(Cl)cc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C23H19ClN2O4S/c24-17-10-8-15(9-11-17)13-31-14-21(27)25-18-5-3-4-16(12-18)22(28)26-20-7-2-1-6-19(20)23(29)30/h1-12H,13-14H2,(H,25,27)(H,26,28)(H,29,30)
InChIKeyMMOZJYLRFLUAHM-UHFFFAOYSA-N
MW454.94 g/mol
LogP5.16
Rot. Bonds8

About 2-[[3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid

2-[[3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid (PubChem CID 1230936) has the molecular formula C23H19ClN2O4S and a molecular weight of 454.94 g/mol. Its IUPAC name is 2-[[3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid
PubChem CID1230936
Molecular FormulaC23H19ClN2O4S
Molecular Weight454.94 g/mol
Exact Mass454.08
IUPAC Name2-[[3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid
SMILESO=C(CSCc1ccc(Cl)cc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C23H19ClN2O4S/c24-17-10-8-15(9-11-17)13-31-14-21(27)25-18-5-3-4-16(12-18)22(28)26-20-7-2-1-6-19(20)23(29)30/h1-12H,13-14H2,(H,25,27)(H,26,28)(H,29,30)
InChIKeyMMOZJYLRFLUAHM-UHFFFAOYSA-N
XLogP5.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.94
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Amylcinnamoyl)amino-4-chlorobenzoic acid
CID 6438389
Lobenzarit
CID 3946
2-({3-[(3-Chlorobenzoyl)amino]benzoyl}amino)benzoic acid
CID 1217038
2-[(2-Chlorobenzoyl)amino]benzoic acid
CID 728438
2-[3-[4-(3-Chlorophenyl)phenyl]propanoylamino]benzoic acid
CID 122181102
2-({[(4-Methylbenzyl)sulfanyl]acetyl}amino)benzoic acid
CID 976396
3-({[(2,4-Dichlorobenzyl)thio]acetyl}amino)-2-methylbenzoic acid
CID 2204187
2-[(3-{[(Benzylthio)acetyl]amino}benzoyl)amino]benzoic acid
CID 1254297
2-(3-(2''-Chlorobiphenyl-4-yl)propanamido)benzoicacid
CID 11625092
2-[[5-Chloro-2-[(2-fluorobenzoyl)amino]benzoyl]amino]benzoic acid
CID 54762187
Bay-8002
CID 992293
2-{[(4-Chlorophenyl)(phenyl)methyl]amino}benzoic acid
CID 155889

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid (CID 1230936) is 2-[[3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid is O=C(CSCc1ccc(Cl)cc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid?
The InChIKey is MMOZJYLRFLUAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4S/c24-17-10-8-15(9-11-17)13-31-14-21(27)25-18-5-3-4-16(12-18)22(28)26-20-7-2-1-6-19(20)23(29)30/h1-12H,13-14H2,(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 2-[[3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid?
2-[[3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid has a molecular weight of 454.94 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1230936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).