3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid

C16H14ClNO3S — CID 880215

IUPAC3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSCc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H14ClNO3S/c17-13-6-4-11(5-7-13)9-22-10-15(19)18-14-3-1-2-12(8-14)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)
InChIKeyXVYSIDQXEWKIKP-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.91
Rot. Bonds6

About 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid

3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid (PubChem CID 880215) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid
PubChem CID880215
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC Name3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSCc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H14ClNO3S/c17-13-6-4-11(5-7-13)9-22-10-15(19)18-14-3-1-2-12(8-14)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)
InChIKeyXVYSIDQXEWKIKP-UHFFFAOYSA-N
XLogP3.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid (CID 880215) is 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid is O=C(CSCc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid?
The InChIKey is XVYSIDQXEWKIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c17-13-6-4-11(5-7-13)9-22-10-15(19)18-14-3-1-2-12(8-14)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21).
What are the key properties of 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid?
3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid has a molecular weight of 335.81 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 880215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).