2-[(2-phenylsulfanylacetyl)amino]benzoic acid

C15H13NO3S — CID 882553

IUPAC2-[(2-phenylsulfanylacetyl)amino]benzoic acid
SMILESO=C(CSc1ccccc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H13NO3S/c17-14(10-20-11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15(18)19/h1-9H,10H2,(H,16,17)(H,18,19)
InChIKeyJCYWXSAPTRGDJO-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.12
Rot. Bonds5

About 2-[(2-phenylsulfanylacetyl)amino]benzoic acid

2-[(2-phenylsulfanylacetyl)amino]benzoic acid (PubChem CID 882553) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[(2-phenylsulfanylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2-phenylsulfanylacetyl)amino]benzoic acid
PubChem CID882553
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name2-[(2-phenylsulfanylacetyl)amino]benzoic acid
SMILESO=C(CSc1ccccc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H13NO3S/c17-14(10-20-11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15(18)19/h1-9H,10H2,(H,16,17)(H,18,19)
InChIKeyJCYWXSAPTRGDJO-UHFFFAOYSA-N
XLogP3.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenylsulfanylacetyl)amino]benzoic acid?
The IUPAC name of 2-[(2-phenylsulfanylacetyl)amino]benzoic acid (CID 882553) is 2-[(2-phenylsulfanylacetyl)amino]benzoic acid.
What is the SMILES notation for 2-[(2-phenylsulfanylacetyl)amino]benzoic acid?
The canonical SMILES for 2-[(2-phenylsulfanylacetyl)amino]benzoic acid is O=C(CSc1ccccc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-phenylsulfanylacetyl)amino]benzoic acid?
The InChIKey is JCYWXSAPTRGDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c17-14(10-20-11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15(18)19/h1-9H,10H2,(H,16,17)(H,18,19).
What are the key properties of 2-[(2-phenylsulfanylacetyl)amino]benzoic acid?
2-[(2-phenylsulfanylacetyl)amino]benzoic acid has a molecular weight of 287.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenylsulfanylacetyl)amino]benzoic acid is sourced from PubChem (CID 882553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).