2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

C29H23ClN2O5S — CID 18895816

IUPAC2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3C(=O)O)c2)c2ccccc2)cc1Cl
InChIInChI=1S/C29H23ClN2O5S/c1-37-25-15-14-20(17-24(25)30)32-28(34)26(18-8-3-2-4-9-18)38-21-11-7-10-19(16-21)31-27(33)22-12-5-6-13-23(22)29(35)36/h2-17,26H,1H3,(H,31,33)(H,32,34)(H,35,36)
InChIKeyKLKSOPRIFBDFHS-UHFFFAOYSA-N
MW547.03 g/mol
LogP6.77
Rot. Bonds9

About 2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895816) has the molecular formula C29H23ClN2O5S and a molecular weight of 547.03 g/mol. Its IUPAC name is 2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895816
Molecular FormulaC29H23ClN2O5S
Molecular Weight547.03 g/mol
Exact Mass546.10
IUPAC Name2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3C(=O)O)c2)c2ccccc2)cc1Cl
InChIInChI=1S/C29H23ClN2O5S/c1-37-25-15-14-20(17-24(25)30)32-28(34)26(18-8-3-2-4-9-18)38-21-11-7-10-19(16-21)31-27(33)22-12-5-6-13-23(22)29(35)36/h2-17,26H,1H3,(H,31,33)(H,32,34)(H,35,36)
InChIKeyKLKSOPRIFBDFHS-UHFFFAOYSA-N
XLogP6.77
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.03
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903796
8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786649
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904372
2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895765
N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906629
N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904059
4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896638
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904055
3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 18902904
2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904068
4-[[3-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896630
N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313357

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895816) is 2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is COc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3C(=O)O)c2)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is KLKSOPRIFBDFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O5S/c1-37-25-15-14-20(17-24(25)30)32-28(34)26(18-8-3-2-4-9-18)38-21-11-7-10-19(16-21)31-27(33)22-12-5-6-13-23(22)29(35)36/h2-17,26H,1H3,(H,31,33)(H,32,34)(H,35,36).
What are the key properties of 2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 547.03 g/mol, XLogP of 6.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).