3-[4-[(2-acetylphenyl)sulfamoyl]phenyl]prop-2-enoic acid

C17H15NO5S — CID 4237126

IUPAC3-[4-[(2-acetylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCC(=O)c1ccccc1NS(=O)(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C17H15NO5S/c1-12(19)15-4-2-3-5-16(15)18-24(22,23)14-9-6-13(7-10-14)8-11-17(20)21/h2-11,18H,1H3,(H,20,21)
InChIKeyIHXWWFTWEAGJJA-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.79
Rot. Bonds6

About 3-[4-[(2-acetylphenyl)sulfamoyl]phenyl]prop-2-enoic acid

3-[4-[(2-acetylphenyl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 4237126) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-[4-[(2-acetylphenyl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2-acetylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID4237126
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name3-[4-[(2-acetylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCC(=O)c1ccccc1NS(=O)(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C17H15NO5S/c1-12(19)15-4-2-3-5-16(15)18-24(22,23)14-9-6-13(7-10-14)8-11-17(20)21/h2-11,18H,1H3,(H,20,21)
InChIKeyIHXWWFTWEAGJJA-UHFFFAOYSA-N
XLogP2.79
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4844260
3-[4-[(4-phenylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019636
3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid
CID 70280220
N-(2-acetylphenyl)-3-methylbenzenesulfonamide
CID 24694730
(E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 5344094
4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 11742969
N-(2-acetylphenyl)-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 43853531
2-[(4-acetamidophenyl)sulfonylamino]benzoic acid
CID 3863821
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
3-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enamide
CID 4105329
N-(2-acetylphenyl)-6-chloropyridine-3-sulfonamide
CID 2683694
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-acetylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2-acetylphenyl)sulfamoyl]phenyl]prop-2-enoic acid (CID 4237126) is 3-[4-[(2-acetylphenyl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2-acetylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2-acetylphenyl)sulfamoyl]phenyl]prop-2-enoic acid is CC(=O)c1ccccc1NS(=O)(=O)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[(2-acetylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is IHXWWFTWEAGJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-12(19)15-4-2-3-5-16(15)18-24(22,23)14-9-6-13(7-10-14)8-11-17(20)21/h2-11,18H,1H3,(H,20,21).
What are the key properties of 3-[4-[(2-acetylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
3-[4-[(2-acetylphenyl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 345.38 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-acetylphenyl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 4237126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).