4-phenylsulfanyl-3-(propanoylamino)benzoic acid

C16H15NO3S — CID 6618929

IUPAC4-phenylsulfanyl-3-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccccc1
InChIInChI=1S/C16H15NO3S/c1-2-15(18)17-13-10-11(16(19)20)8-9-14(13)21-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,17,18)(H,19,20)
InChIKeyOCWKDUWOIKWGIV-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.88
Rot. Bonds5

About 4-phenylsulfanyl-3-(propanoylamino)benzoic acid

4-phenylsulfanyl-3-(propanoylamino)benzoic acid (PubChem CID 6618929) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-phenylsulfanyl-3-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name4-phenylsulfanyl-3-(propanoylamino)benzoic acid
PubChem CID6618929
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name4-phenylsulfanyl-3-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccccc1
InChIInChI=1S/C16H15NO3S/c1-2-15(18)17-13-10-11(16(19)20)8-9-14(13)21-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,17,18)(H,19,20)
InChIKeyOCWKDUWOIKWGIV-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Acetamidobenzoic acid
CID 48847
Methyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 699501
2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 3507590
3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 760993
5-Acetamido-2-(2-carboxyphenylthio)benzoic acid
CID 2824963
3-Amino-4-[(2-carboxyphenyl)thio]benzoic acid
CID 3534238
3-(Benzoylamino)benzoic acid
CID 256617
4-Methyl-3-[(thiophen-2-ylcarbonyl)amino]benzoic acid
CID 743768
3-(2,2-Dimethylpropanamido)benzoic acid
CID 546440
Methyl 3-{[(benzylsulfanyl)acetyl]amino}benzoate
CID 685912
10-Ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4083986
4-[(4-Chlorophenyl)thio]-3-(propionylamino)benzoic acid
CID 4166432

Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-3-(propanoylamino)benzoic acid?
The IUPAC name of 4-phenylsulfanyl-3-(propanoylamino)benzoic acid (CID 6618929) is 4-phenylsulfanyl-3-(propanoylamino)benzoic acid.
What is the SMILES notation for 4-phenylsulfanyl-3-(propanoylamino)benzoic acid?
The canonical SMILES for 4-phenylsulfanyl-3-(propanoylamino)benzoic acid is CCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccccc1.
What is the InChIKey of 4-phenylsulfanyl-3-(propanoylamino)benzoic acid?
The InChIKey is OCWKDUWOIKWGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-2-15(18)17-13-10-11(16(19)20)8-9-14(13)21-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-phenylsulfanyl-3-(propanoylamino)benzoic acid?
4-phenylsulfanyl-3-(propanoylamino)benzoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-3-(propanoylamino)benzoic acid is sourced from PubChem (CID 6618929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).