2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

C28H21ClN2O4S — CID 18895765

IUPAC2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1cccc(SC(C(=O)Nc2cccc(Cl)c2)c2ccccc2)c1
InChIInChI=1S/C28H21ClN2O4S/c29-19-10-6-11-20(16-19)31-27(33)25(18-8-2-1-3-9-18)36-22-13-7-12-21(17-22)30-26(32)23-14-4-5-15-24(23)28(34)35/h1-17,25H,(H,30,32)(H,31,33)(H,34,35)
InChIKeyPZUUFYCWVUWHNS-UHFFFAOYSA-N
MW517.01 g/mol
LogP6.76
Rot. Bonds8

About 2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895765) has the molecular formula C28H21ClN2O4S and a molecular weight of 517.01 g/mol. Its IUPAC name is 2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895765
Molecular FormulaC28H21ClN2O4S
Molecular Weight517.01 g/mol
Exact Mass516.09
IUPAC Name2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1cccc(SC(C(=O)Nc2cccc(Cl)c2)c2ccccc2)c1
InChIInChI=1S/C28H21ClN2O4S/c29-19-10-6-11-20(16-19)31-27(33)25(18-8-2-1-3-9-18)36-22-13-7-12-21(17-22)30-26(32)23-14-4-5-15-24(23)28(34)35/h1-17,25H,(H,30,32)(H,31,33)(H,34,35)
InChIKeyPZUUFYCWVUWHNS-UHFFFAOYSA-N
XLogP6.76
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.01
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895816
4-[[3-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896630
2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785348
N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906629
2-(3-aminophenyl)sulfanyl-N-(3-chlorophenyl)-2-phenylacetamide
CID 18894387
4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896638
4-[[3-[2-(3-carboxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896679
2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895786
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide
CID 18902302
N-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901729
3-chloro-N-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23100750
2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896046

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895765) is 2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1cccc(SC(C(=O)Nc2cccc(Cl)c2)c2ccccc2)c1.
What is the InChIKey of 2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is PZUUFYCWVUWHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O4S/c29-19-10-6-11-20(16-19)31-27(33)25(18-8-2-1-3-9-18)36-22-13-7-12-21(17-22)30-26(32)23-14-4-5-15-24(23)28(34)35/h1-17,25H,(H,30,32)(H,31,33)(H,34,35).
What are the key properties of 2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 517.01 g/mol, XLogP of 6.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).