2-(4-acetamidophenyl)sulfanylbenzoic acid

C15H13NO3S — CID 952077

IUPAC2-(4-acetamidophenyl)sulfanylbenzoic acid
SMILESCC(=O)Nc1ccc(Sc2ccccc2C(=O)O)cc1
InChIInChI=1S/C15H13NO3S/c1-10(17)16-11-6-8-12(9-7-11)20-14-5-3-2-4-13(14)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)
InChIKeyJMNGUDKSZHDQJI-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.49
Rot. Bonds4

About 2-(4-acetamidophenyl)sulfanylbenzoic acid

2-(4-acetamidophenyl)sulfanylbenzoic acid (PubChem CID 952077) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(4-acetamidophenyl)sulfanylbenzoic acid
PubChem CID952077
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name2-(4-acetamidophenyl)sulfanylbenzoic acid
SMILESCC(=O)Nc1ccc(Sc2ccccc2C(=O)O)cc1
InChIInChI=1S/C15H13NO3S/c1-10(17)16-11-6-8-12(9-7-11)20-14-5-3-2-4-13(14)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)
InChIKeyJMNGUDKSZHDQJI-UHFFFAOYSA-N
XLogP3.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Thiophene-2-amido)benzoic acid
CID 746807
F0270-0021
CID 2731746
2-{[1-(4-Methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
CID 2788239
2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 3507590
2-(Thiophene-2-amido)benzoic acid
CID 643302
5-Acetamido-2-(2-carboxyphenylthio)benzoic acid
CID 2824963
3-(Benzoylamino)benzoic acid
CID 256617
Anthranilic acid, N-(p-((difluoromethyl)thio)phenyl)-
CID 2060602
2-({[(4-Methylbenzyl)thio]acetyl}amino)benzoic acid
CID 976396
4-((4-Methylphenyl)thio)-3-((1-oxobutyl)amino)benzoic acid
CID 5085666
4-[(4-Methylphenyl)thio]-3-(propionylamino)benzoic acid
CID 5085669
Bis[4-acetamido-2-carbomethoxyphenyl]sulfone
CID 284815

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)sulfanylbenzoic acid?
The IUPAC name of 2-(4-acetamidophenyl)sulfanylbenzoic acid (CID 952077) is 2-(4-acetamidophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(4-acetamidophenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(4-acetamidophenyl)sulfanylbenzoic acid is CC(=O)Nc1ccc(Sc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)sulfanylbenzoic acid?
The InChIKey is JMNGUDKSZHDQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-10(17)16-11-6-8-12(9-7-11)20-14-5-3-2-4-13(14)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(4-acetamidophenyl)sulfanylbenzoic acid?
2-(4-acetamidophenyl)sulfanylbenzoic acid has a molecular weight of 287.34 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 952077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).