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

C17H17NO3S — CID 976396

IUPAC2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid
SMILESCc1ccc(CSCC(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H17NO3S/c1-12-6-8-13(9-7-12)10-22-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyBWMNEKYCODLXTQ-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.57
Rot. Bonds6

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

2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid (PubChem CID 976396) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid
PubChem CID976396
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid
SMILESCc1ccc(CSCC(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H17NO3S/c1-12-6-8-13(9-7-12)10-22-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyBWMNEKYCODLXTQ-UHFFFAOYSA-N
XLogP3.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.57
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
N-Benzoylanthranilate
CID 5091716
Diphenylamine-2,2'-dicarboxylic acid
CID 11371
2-(Benzoylamino)benzoic acid
CID 68482
2-(2-Carboxyacetamido)benzoic acid
CID 439922
Bibr 1532
CID 9927531
N-(3-Methylphenyl)anthranilic acid
CID 85472
N-(4-Methylphenyl)anthranilic acid
CID 152155
N-(p-Amylcinnamoyl)anthranilic acid
CID 5353376
2-(2-Cyanoacetamido)benzoic acid
CID 853762

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid (CID 976396) is 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid is Cc1ccc(CSCC(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid?
The InChIKey is BWMNEKYCODLXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12-6-8-13(9-7-12)10-22-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid?
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 976396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).