3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid

C24H21ClN2O4S — CID 23096466

IUPAC3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C24H21ClN2O4S/c1-15(23(29)27-20-4-2-3-17(14-20)24(30)31)32-21-11-9-19(10-12-21)26-22(28)13-16-5-7-18(25)8-6-16/h2-12,14-15H,13H2,1H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyDOGGOVGLRGMQJR-UHFFFAOYSA-N
MW468.96 g/mol
LogP5.34
Rot. Bonds8

About 3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid

3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 23096466) has the molecular formula C24H21ClN2O4S and a molecular weight of 468.96 g/mol. Its IUPAC name is 3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
PubChem CID23096466
Molecular FormulaC24H21ClN2O4S
Molecular Weight468.96 g/mol
Exact Mass468.09
IUPAC Name3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C24H21ClN2O4S/c1-15(23(29)27-20-4-2-3-17(14-20)24(30)31)32-21-11-9-19(10-12-21)26-22(28)13-16-5-7-18(25)8-6-16/h2-12,14-15H,13H2,1H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyDOGGOVGLRGMQJR-UHFFFAOYSA-N
XLogP5.34
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanamide
CID 18902430
5-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 23098413
2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide
CID 21169616
2-(4-chlorophenyl)sulfanyl-N-[3-(hydroxymethyl)phenyl]propanamide
CID 60638329
4-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18902642
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(1H-indol-6-yl)propanamide
CID 18912647
2-(4-chlorophenyl)sulfanyl-N-(3-hydroxyphenyl)propanamide
CID 78783827
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 18902390
N-(4-chlorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide
CID 18902594
3-[[2-(4-chlorophenyl)acetyl]amino]-N-propan-2-ylbenzamide
CID 17197433
4-tert-butyl-N-[3-[2-(4-chlorophenyl)sulfanylpropanoylamino]phenyl]benzamide
CID 46778372
N-(4-chlorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905978

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid (CID 23096466) is 3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid is CC(Sc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The InChIKey is DOGGOVGLRGMQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4S/c1-15(23(29)27-20-4-2-3-17(14-20)24(30)31)32-21-11-9-19(10-12-21)26-22(28)13-16-5-7-18(25)8-6-16/h2-12,14-15H,13H2,1H3,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 468.96 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 23096466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).