3-(4-benzamidophenyl)sulfonylpropanoic acid

C16H15NO5S — CID 18368976

IUPAC3-(4-benzamidophenyl)sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15NO5S/c18-15(19)10-11-23(21,22)14-8-6-13(7-9-14)17-16(20)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,20)(H,18,19)
InChIKeyUQDBTRBPXXSKAC-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.19
Rot. Bonds6

About 3-(4-benzamidophenyl)sulfonylpropanoic acid

3-(4-benzamidophenyl)sulfonylpropanoic acid (PubChem CID 18368976) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-(4-benzamidophenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(4-benzamidophenyl)sulfonylpropanoic acid
PubChem CID18368976
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name3-(4-benzamidophenyl)sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15NO5S/c18-15(19)10-11-23(21,22)14-8-6-13(7-9-14)17-16(20)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,20)(H,18,19)
InChIKeyUQDBTRBPXXSKAC-UHFFFAOYSA-N
XLogP2.19
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-benzoylphenyl)sulfonylpropanoic acid
CID 18533027
3-[4-[(2-methoxybenzoyl)amino]phenyl]sulfonylpropanoic acid
CID 18683964
N-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]benzamide
CID 174889531
N-[4-[2-(oxolan-2-yl)ethylsulfonyl]phenyl]benzamide
CID 163920105
N-[4-(acetylsulfamoyl)phenyl]-4-benzamidobenzamide
CID 17153285
3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid
CID 2192651
molecular hydrogen;N-phenylbenzamide
CID 145238042
methyl 4-benzamidobenzenesulfonate
CID 141379747
N-(4-acetamidophenyl)-3-(benzenesulfonyl)propanamide
CID 17310102
3-(benzenesulfonyl)-N-(4-sulfamoylphenyl)propanamide
CID 4285781
N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 730591
4-[2-(4-benzamidobenzoyl)hydrazinyl]-4-oxobutanoic acid
CID 3293283

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzamidophenyl)sulfonylpropanoic acid?
The IUPAC name of 3-(4-benzamidophenyl)sulfonylpropanoic acid (CID 18368976) is 3-(4-benzamidophenyl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(4-benzamidophenyl)sulfonylpropanoic acid?
The canonical SMILES for 3-(4-benzamidophenyl)sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(4-benzamidophenyl)sulfonylpropanoic acid?
The InChIKey is UQDBTRBPXXSKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c18-15(19)10-11-23(21,22)14-8-6-13(7-9-14)17-16(20)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,20)(H,18,19).
What are the key properties of 3-(4-benzamidophenyl)sulfonylpropanoic acid?
3-(4-benzamidophenyl)sulfonylpropanoic acid has a molecular weight of 333.37 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzamidophenyl)sulfonylpropanoic acid is sourced from PubChem (CID 18368976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).