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

C16H15NO3S — CID 104698113

IUPAC4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid
SMILESCN(C(=O)CSc1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H15NO3S/c1-17(13-9-7-12(8-10-13)16(19)20)15(18)11-21-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,20)
InChIKeyLFTDKLZGDCCQLW-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.14
Rot. Bonds5

About 4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid

4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid (PubChem CID 104698113) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid
PubChem CID104698113
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid
SMILESCN(C(=O)CSc1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H15NO3S/c1-17(13-9-7-12(8-10-13)16(19)20)15(18)11-21-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,20)
InChIKeyLFTDKLZGDCCQLW-UHFFFAOYSA-N
XLogP3.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 41161935
N,N-dimethyl-2-phenylsulfanylacetamide
CID 10921439
2-(3-hydroxyphenyl)sulfanyl-N-methyl-N-phenylacetamide
CID 104590375
4-[[2-(2-fluorophenyl)acetyl]-methylamino]benzoic acid
CID 104698060
4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid
CID 54957181
4-[methyl-[2-(methylamino)acetyl]amino]benzoic acid
CID 18618377
2-tert-butylsulfanyl-N-methyl-N-phenylacetamide
CID 23518875
2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 81222480
4-[methyl(naphthalene-2-carbonyl)amino]benzoic acid
CID 44726898
N-methyl-N-phenyl-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 95899111
4-[5-aminopentanoyl(methyl)amino]benzoic acid
CID 104698737
N-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide
CID 78915937

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid?
The IUPAC name of 4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid (CID 104698113) is 4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid.
What is the SMILES notation for 4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid?
The canonical SMILES for 4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid is CN(C(=O)CSc1ccccc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid?
The InChIKey is LFTDKLZGDCCQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-17(13-9-7-12(8-10-13)16(19)20)15(18)11-21-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of 4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid?
4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid is sourced from PubChem (CID 104698113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).