2-(3-phenylsulfanylpropanoylamino)benzoic acid

C16H15NO3S — CID 883005

IUPAC2-(3-phenylsulfanylpropanoylamino)benzoic acid
SMILESO=C(CCSc1ccccc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H15NO3S/c18-15(10-11-21-12-6-2-1-3-7-12)17-14-9-5-4-8-13(14)16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20)
InChIKeyAIPSNJJEXVYPPD-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.51
Rot. Bonds6

About 2-(3-phenylsulfanylpropanoylamino)benzoic acid

2-(3-phenylsulfanylpropanoylamino)benzoic acid (PubChem CID 883005) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(3-phenylsulfanylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name2-(3-phenylsulfanylpropanoylamino)benzoic acid
PubChem CID883005
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-(3-phenylsulfanylpropanoylamino)benzoic acid
SMILESO=C(CCSc1ccccc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H15NO3S/c18-15(10-11-21-12-6-2-1-3-7-12)17-14-9-5-4-8-13(14)16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20)
InChIKeyAIPSNJJEXVYPPD-UHFFFAOYSA-N
XLogP3.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-Phenylanthranilic Acid
CID 4386
Enfenamic Acid
CID 31635
N-acetylanthranilic acid
CID 6971
2-(Benzoylamino)benzoic acid
CID 68482
N-Benzoylanthranilate
CID 5091716
Diphenylamine-2,2'-dicarboxylic acid
CID 11371
2-(2-Carboxyacetamido)benzoic acid
CID 439922
N-(3-Methylphenyl)anthranilic acid
CID 85472
N-(4-Methylphenyl)anthranilic acid
CID 152155
N-(p-Amylcinnamoyl)anthranilic acid
CID 5353376
4-(Thiophene-2-amido)benzoic acid
CID 746807
2-(2-Cyanoacetamido)benzoic acid
CID 853762

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylsulfanylpropanoylamino)benzoic acid?
The IUPAC name of 2-(3-phenylsulfanylpropanoylamino)benzoic acid (CID 883005) is 2-(3-phenylsulfanylpropanoylamino)benzoic acid.
What is the SMILES notation for 2-(3-phenylsulfanylpropanoylamino)benzoic acid?
The canonical SMILES for 2-(3-phenylsulfanylpropanoylamino)benzoic acid is O=C(CCSc1ccccc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(3-phenylsulfanylpropanoylamino)benzoic acid?
The InChIKey is AIPSNJJEXVYPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-15(10-11-21-12-6-2-1-3-7-12)17-14-9-5-4-8-13(14)16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20).
What are the key properties of 2-(3-phenylsulfanylpropanoylamino)benzoic acid?
2-(3-phenylsulfanylpropanoylamino)benzoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylsulfanylpropanoylamino)benzoic acid is sourced from PubChem (CID 883005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).