2-(2-phenylsulfanylpropanoylamino)benzoic acid

C16H15NO3S — CID 23990337

IUPAC2-(2-phenylsulfanylpropanoylamino)benzoic acid
SMILESCC(Sc1ccccc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H15NO3S/c1-11(21-12-7-3-2-4-8-12)15(18)17-14-10-6-5-9-13(14)16(19)20/h2-11H,1H3,(H,17,18)(H,19,20)
InChIKeyWOSDWKNTAINYLY-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.50
Rot. Bonds5

About 2-(2-phenylsulfanylpropanoylamino)benzoic acid

2-(2-phenylsulfanylpropanoylamino)benzoic acid (PubChem CID 23990337) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(2-phenylsulfanylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name2-(2-phenylsulfanylpropanoylamino)benzoic acid
PubChem CID23990337
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-(2-phenylsulfanylpropanoylamino)benzoic acid
SMILESCC(Sc1ccccc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H15NO3S/c1-11(21-12-7-3-2-4-8-12)15(18)17-14-10-6-5-9-13(14)16(19)20/h2-11H,1H3,(H,17,18)(H,19,20)
InChIKeyWOSDWKNTAINYLY-UHFFFAOYSA-N
XLogP3.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-phenylethyl]-2-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzamide
CID 126117121
N-(2-fluorophenyl)-2-phenylsulfanylpropanamide
CID 2959569
N-(2-phenylethyl)-2-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzamide
CID 31493274
2-[[(2S)-2-phenylsulfanylpropanoyl]amino]-N-prop-2-enylbenzamide
CID 34744685
N-phenyl-2-phenylsulfanylpropanamide
CID 2889315
2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785215
2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 17494567
N-(2,3-dichlorophenyl)-2-phenylsulfanylpropanamide
CID 2955781
(2R)-N-(2-cyanophenyl)-2-phenylsulfanylpropanamide
CID 2501567
2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid
CID 9349511
2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzamide
CID 1257684
methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
CID 126115619

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylpropanoylamino)benzoic acid?
The IUPAC name of 2-(2-phenylsulfanylpropanoylamino)benzoic acid (CID 23990337) is 2-(2-phenylsulfanylpropanoylamino)benzoic acid.
What is the SMILES notation for 2-(2-phenylsulfanylpropanoylamino)benzoic acid?
The canonical SMILES for 2-(2-phenylsulfanylpropanoylamino)benzoic acid is CC(Sc1ccccc1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-phenylsulfanylpropanoylamino)benzoic acid?
The InChIKey is WOSDWKNTAINYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-11(21-12-7-3-2-4-8-12)15(18)17-14-10-6-5-9-13(14)16(19)20/h2-11H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2-phenylsulfanylpropanoylamino)benzoic acid?
2-(2-phenylsulfanylpropanoylamino)benzoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylpropanoylamino)benzoic acid is sourced from PubChem (CID 23990337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).