2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-5-methylbenzoic acid

C16H14ClNO3S — CID 4188338

IUPAC2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)CSc2ccc(Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C16H14ClNO3S/c1-10-2-7-14(13(8-10)16(20)21)18-15(19)9-22-12-5-3-11(17)4-6-12/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyCABLDHMAGBIPGS-UHFFFAOYSA-N
MW335.81 g/mol
LogP4.08
Rot. Bonds5

About 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-5-methylbenzoic acid

2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-5-methylbenzoic acid (PubChem CID 4188338) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-5-methylbenzoic acid
PubChem CID4188338
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC Name2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)CSc2ccc(Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C16H14ClNO3S/c1-10-2-7-14(13(8-10)16(20)21)18-15(19)9-22-12-5-3-11(17)4-6-12/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyCABLDHMAGBIPGS-UHFFFAOYSA-N
XLogP4.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 734052
5-bromo-2-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]benzoic acid
CID 4513974
2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 3936827
2-(4-chlorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 735121
2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785281
N-(2-benzoyl-4-methylphenyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 8700658
2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785275
N-(2-hydroxy-4-methylphenyl)-2-phenylsulfanylacetamide
CID 6460145
N-(2-chloro-4-iodophenyl)-2-(4-chlorophenyl)sulfanylacetamide
CID 2294415
2-(4-chlorophenyl)sulfanyl-N-[4-(diethylamino)-2-methylphenyl]acetamide
CID 1298372
2-(4-chlorophenyl)sulfanyl-N-(3-fluoro-2-methylphenyl)acetamide
CID 126186398
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxy-4-methylphenyl)butanamide
CID 7979690

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-5-methylbenzoic acid (CID 4188338) is 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-5-methylbenzoic acid is Cc1ccc(NC(=O)CSc2ccc(Cl)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-5-methylbenzoic acid?
The InChIKey is CABLDHMAGBIPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c1-10-2-7-14(13(8-10)16(20)21)18-15(19)9-22-12-5-3-11(17)4-6-12/h2-8H,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-5-methylbenzoic acid?
2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-5-methylbenzoic acid has a molecular weight of 335.81 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 4188338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).