2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoic acid

C15H12ClNO3S — CID 816087

IUPAC2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1ccc(Cl)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H12ClNO3S/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
InChIKeyGMOPXWDCZJACIN-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.77
Rot. Bonds5

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

2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoic acid (PubChem CID 816087) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoic acid
PubChem CID816087
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1ccc(Cl)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H12ClNO3S/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
InChIKeyGMOPXWDCZJACIN-UHFFFAOYSA-N
XLogP3.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoic acid (CID 816087) is 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoic acid is O=C(CSc1ccc(Cl)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoic acid?
The InChIKey is GMOPXWDCZJACIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoic acid?
2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoic acid has a molecular weight of 321.79 g/mol, XLogP of 3.77, 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]benzoic acid is sourced from PubChem (CID 816087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).