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

C29H23ClN2O4S — CID 18902642

IUPAC4-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Cl)cc1)Nc1cccc(SC(C(=O)Nc2ccc(C(=O)O)cc2)c2ccccc2)c1
InChIInChI=1S/C29H23ClN2O4S/c30-22-13-9-19(10-14-22)17-26(33)31-24-7-4-8-25(18-24)37-27(20-5-2-1-3-6-20)28(34)32-23-15-11-21(12-16-23)29(35)36/h1-16,18,27H,17H2,(H,31,33)(H,32,34)(H,35,36)
InChIKeyRYQHMZLKOWAUTP-UHFFFAOYSA-N
MW531.03 g/mol
LogP6.69
Rot. Bonds9

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

4-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (PubChem CID 18902642) has the molecular formula C29H23ClN2O4S and a molecular weight of 531.03 g/mol. Its IUPAC name is 4-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
PubChem CID18902642
Molecular FormulaC29H23ClN2O4S
Molecular Weight531.03 g/mol
Exact Mass530.11
IUPAC Name4-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Cl)cc1)Nc1cccc(SC(C(=O)Nc2ccc(C(=O)O)cc2)c2ccccc2)c1
InChIInChI=1S/C29H23ClN2O4S/c30-22-13-9-19(10-14-22)17-26(33)31-24-7-4-8-25(18-24)37-27(20-5-2-1-3-6-20)28(34)32-23-15-11-21(12-16-23)29(35)36/h1-16,18,27H,17H2,(H,31,33)(H,32,34)(H,35,36)
InChIKeyRYQHMZLKOWAUTP-UHFFFAOYSA-N
XLogP6.69
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.03
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18902641
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 18902620
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)-2-phenylacetamide
CID 18902600
2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(3,5-dichlorophenyl)-2-phenylacetamide
CID 21169890
4-[[3-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896630
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 18902614
2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18906044
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide
CID 18902615
N-(4-chlorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905978
N-(4-acetamidophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanamide
CID 18902430

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (CID 18902642) is 4-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is O=C(Cc1ccc(Cl)cc1)Nc1cccc(SC(C(=O)Nc2ccc(C(=O)O)cc2)c2ccccc2)c1.
What is the InChIKey of 4-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The InChIKey is RYQHMZLKOWAUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O4S/c30-22-13-9-19(10-14-22)17-26(33)31-24-7-4-8-25(18-24)37-27(20-5-2-1-3-6-20)28(34)32-23-15-11-21(12-16-23)29(35)36/h1-16,18,27H,17H2,(H,31,33)(H,32,34)(H,35,36).
What are the key properties of 4-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
4-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid has a molecular weight of 531.03 g/mol, XLogP of 6.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is sourced from PubChem (CID 18902642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).