4-chloro-3-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

C29H22Cl2N2O4S — CID 18902641

IUPAC4-chloro-3-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Cl)cc1)Nc1cccc(SC(C(=O)Nc2cc(C(=O)O)ccc2Cl)c2ccccc2)c1
InChIInChI=1S/C29H22Cl2N2O4S/c30-21-12-9-18(10-13-21)15-26(34)32-22-7-4-8-23(17-22)38-27(19-5-2-1-3-6-19)28(35)33-25-16-20(29(36)37)11-14-24(25)31/h1-14,16-17,27H,15H2,(H,32,34)(H,33,35)(H,36,37)
InChIKeyWJLBFZBMSAFHFQ-UHFFFAOYSA-N
MW565.48 g/mol
LogP7.34
Rot. Bonds9

About 4-chloro-3-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

4-chloro-3-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (PubChem CID 18902641) has the molecular formula C29H22Cl2N2O4S and a molecular weight of 565.48 g/mol. Its IUPAC name is 4-chloro-3-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
PubChem CID18902641
Molecular FormulaC29H22Cl2N2O4S
Molecular Weight565.48 g/mol
Exact Mass564.07
IUPAC Name4-chloro-3-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Cl)cc1)Nc1cccc(SC(C(=O)Nc2cc(C(=O)O)ccc2Cl)c2ccccc2)c1
InChIInChI=1S/C29H22Cl2N2O4S/c30-21-12-9-18(10-13-21)15-26(34)32-22-7-4-8-23(17-22)38-27(19-5-2-1-3-6-19)28(35)33-25-16-20(29(36)37)11-14-24(25)31/h1-14,16-17,27H,15H2,(H,32,34)(H,33,35)(H,36,37)
InChIKeyWJLBFZBMSAFHFQ-UHFFFAOYSA-N
XLogP7.34
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.48
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 18902614
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)-2-phenylacetamide
CID 18902600
N-(4-chlorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide
CID 18902594
N-(4-chlorophenyl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 18906050
4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18906025
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 18902620
4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897213
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide
CID 18902615
2-(3-acetamidophenyl)sulfanyl-N-(2,5-dichlorophenyl)-2-phenylacetamide
CID 18901161
N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903753
2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(3,5-dichlorophenyl)-2-phenylacetamide
CID 21169890

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (CID 18902641) is 4-chloro-3-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is O=C(Cc1ccc(Cl)cc1)Nc1cccc(SC(C(=O)Nc2cc(C(=O)O)ccc2Cl)c2ccccc2)c1.
What is the InChIKey of 4-chloro-3-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The InChIKey is WJLBFZBMSAFHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N2O4S/c30-21-12-9-18(10-13-21)15-26(34)32-22-7-4-8-23(17-22)38-27(19-5-2-1-3-6-19)28(35)33-25-16-20(29(36)37)11-14-24(25)31/h1-14,16-17,27H,15H2,(H,32,34)(H,33,35)(H,36,37).
What are the key properties of 4-chloro-3-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
4-chloro-3-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid has a molecular weight of 565.48 g/mol, XLogP of 7.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is sourced from PubChem (CID 18902641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).