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

C29H24N2O4S — CID 23099709

IUPAC3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3cccc(C(=O)O)c3)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H24N2O4S/c1-19-10-12-21(13-11-19)27(32)30-23-14-16-25(17-15-23)36-26(20-6-3-2-4-7-20)28(33)31-24-9-5-8-22(18-24)29(34)35/h2-18,26H,1H3,(H,30,32)(H,31,33)(H,34,35)
InChIKeyKOFJGRIPGLPMHP-UHFFFAOYSA-N
MW496.59 g/mol
LogP6.42
Rot. Bonds8

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

3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (PubChem CID 23099709) has the molecular formula C29H24N2O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is 3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
PubChem CID23099709
Molecular FormulaC29H24N2O4S
Molecular Weight496.59 g/mol
Exact Mass496.15
IUPAC Name3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3cccc(C(=O)O)c3)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H24N2O4S/c1-19-10-12-21(13-11-19)27(32)30-23-14-16-25(17-15-23)36-26(20-6-3-2-4-7-20)28(33)31-24-9-5-8-22(18-24)29(34)35/h2-18,26H,1H3,(H,30,32)(H,31,33)(H,34,35)
InChIKeyKOFJGRIPGLPMHP-UHFFFAOYSA-N
XLogP6.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid with MolForge

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Related Compounds

4-methyl-N-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096211
4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 22782953
3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 23100077
4-methyl-N-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
CID 18907255
4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 18907196
4-methyl-N-[4-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21167460
3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23100750
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18903794
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)-2-phenylacetamide
CID 7998096
4-methyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907218
N-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23098381
4-methyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 18907195

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (CID 23099709) is 3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is Cc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3cccc(C(=O)O)c3)c3ccccc3)cc2)cc1.
What is the InChIKey of 3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The InChIKey is KOFJGRIPGLPMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O4S/c1-19-10-12-21(13-11-19)27(32)30-23-14-16-25(17-15-23)36-26(20-6-3-2-4-7-20)28(33)31-24-9-5-8-22(18-24)29(34)35/h2-18,26H,1H3,(H,30,32)(H,31,33)(H,34,35).
What are the key properties of 3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid has a molecular weight of 496.59 g/mol, XLogP of 6.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is sourced from PubChem (CID 23099709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).