2-[(S)-[2-(acetamidomethyl)phenyl]sulfinyl]benzoic acid

C16H15NO4S — CID 11859455

IUPAC2-[(S)-[2-(acetamidomethyl)phenyl]sulfinyl]benzoic acid
SMILESCC(=O)NCc1ccccc1[S@](=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H15NO4S/c1-11(18)17-10-12-6-2-4-8-14(12)22(21)15-9-5-3-7-13(15)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)/t22-/m0/s1
InChIKeyIAAQFOLOIHBBHY-QFIPXVFZSA-N
MW317.37 g/mol
LogP2.19
Rot. Bonds5

About 2-[(S)-[2-(acetamidomethyl)phenyl]sulfinyl]benzoic acid

2-[(S)-[2-(acetamidomethyl)phenyl]sulfinyl]benzoic acid (PubChem CID 11859455) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[(S)-[2-(acetamidomethyl)phenyl]sulfinyl]benzoic acid.

Molecular Properties

Compound Name2-[(S)-[2-(acetamidomethyl)phenyl]sulfinyl]benzoic acid
PubChem CID11859455
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name2-[(S)-[2-(acetamidomethyl)phenyl]sulfinyl]benzoic acid
SMILESCC(=O)NCc1ccccc1[S@](=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H15NO4S/c1-11(18)17-10-12-6-2-4-8-14(12)22(21)15-9-5-3-7-13(15)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)/t22-/m0/s1
InChIKeyIAAQFOLOIHBBHY-QFIPXVFZSA-N
XLogP2.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(S)-[2-(acetamidomethyl)phenyl]sulfinyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-carboxyphenyl)sulfinylbenzoic acid;manganese
CID 67782178
2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid
CID 112568591
ethane;N-[(2-ethylphenyl)methyl]acetamide
CID 142489172
2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856140
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
N-[[2-(sulfanylmethyl)phenyl]methyl]acetamide
CID 145293797
2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium
CID 18948207
2-(2-carboxyphenyl)sulfinyl-4-methoxybenzoic acid
CID 102253869
N-[(2-tert-butylphenyl)methyl]acetamide
CID 89458599
1-[(2-hydroxyphenyl)methyl]-3-(2-oxopropyl)urea
CID 117235475
2-(acetamidomethylcarbamoyl)benzoic acid
CID 170089570
2-[2-(methylamino)-2-oxoethyl]sulfinylbenzoic acid
CID 60983630

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[2-(acetamidomethyl)phenyl]sulfinyl]benzoic acid?
The IUPAC name of 2-[(S)-[2-(acetamidomethyl)phenyl]sulfinyl]benzoic acid (CID 11859455) is 2-[(S)-[2-(acetamidomethyl)phenyl]sulfinyl]benzoic acid.
What is the SMILES notation for 2-[(S)-[2-(acetamidomethyl)phenyl]sulfinyl]benzoic acid?
The canonical SMILES for 2-[(S)-[2-(acetamidomethyl)phenyl]sulfinyl]benzoic acid is CC(=O)NCc1ccccc1[S@](=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(S)-[2-(acetamidomethyl)phenyl]sulfinyl]benzoic acid?
The InChIKey is IAAQFOLOIHBBHY-QFIPXVFZSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-11(18)17-10-12-6-2-4-8-14(12)22(21)15-9-5-3-7-13(15)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)/t22-/m0/s1.
What are the key properties of 2-[(S)-[2-(acetamidomethyl)phenyl]sulfinyl]benzoic acid?
2-[(S)-[2-(acetamidomethyl)phenyl]sulfinyl]benzoic acid has a molecular weight of 317.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[2-(acetamidomethyl)phenyl]sulfinyl]benzoic acid is sourced from PubChem (CID 11859455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).