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

C28H21FN2O4S — CID 23100077

IUPAC3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C(Sc2ccc(NC(=O)c3ccccc3F)cc2)c2ccccc2)c1
InChIInChI=1S/C28H21FN2O4S/c29-24-12-5-4-11-23(24)26(32)30-20-13-15-22(16-14-20)36-25(18-7-2-1-3-8-18)27(33)31-21-10-6-9-19(17-21)28(34)35/h1-17,25H,(H,30,32)(H,31,33)(H,34,35)
InChIKeyJSNHAYDIVKHZLI-UHFFFAOYSA-N
MW500.55 g/mol
LogP6.25
Rot. Bonds8

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

3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (PubChem CID 23100077) has the molecular formula C28H21FN2O4S and a molecular weight of 500.55 g/mol. Its IUPAC name is 3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
PubChem CID23100077
Molecular FormulaC28H21FN2O4S
Molecular Weight500.55 g/mol
Exact Mass500.12
IUPAC Name3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C(Sc2ccc(NC(=O)c3ccccc3F)cc2)c2ccccc2)c1
InChIInChI=1S/C28H21FN2O4S/c29-24-12-5-4-11-23(24)26(32)30-20-13-15-22(16-14-20)36-25(18-7-2-1-3-8-18)27(33)31-21-10-6-9-19(17-21)28(34)35/h1-17,25H,(H,30,32)(H,31,33)(H,34,35)
InChIKeyJSNHAYDIVKHZLI-UHFFFAOYSA-N
XLogP6.25
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]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-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 23095078
N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23100543
N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904090
2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170954
3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 23099709
2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904068
4-[[3-[2-(3-carboxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896679
4-[[3-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896630
2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096207
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 23100542
3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23100750
4-[[3-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896666

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (CID 23100077) is 3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)C(Sc2ccc(NC(=O)c3ccccc3F)cc2)c2ccccc2)c1.
What is the InChIKey of 3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The InChIKey is JSNHAYDIVKHZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2O4S/c29-24-12-5-4-11-23(24)26(32)30-20-13-15-22(16-14-20)36-25(18-7-2-1-3-8-18)27(33)31-21-10-6-9-19(17-21)28(34)35/h1-17,25H,(H,30,32)(H,31,33)(H,34,35).
What are the key properties of 3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid has a molecular weight of 500.55 g/mol, XLogP of 6.25, 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-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is sourced from PubChem (CID 23100077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).