3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid

C15H13NO4S — CID 70280220

IUPAC3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13NO4S/c17-15(18)11-10-12-6-4-5-9-14(12)16-21(19,20)13-7-2-1-3-8-13/h1-11,16H,(H,17,18)
InChIKeyWHOAIYAWQJNYJI-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.59
Rot. Bonds5

About 3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid

3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid (PubChem CID 70280220) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid
PubChem CID70280220
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13NO4S/c17-15(18)11-10-12-6-4-5-9-14(12)16-21(19,20)13-7-2-1-3-8-13/h1-11,16H,(H,17,18)
InChIKeyWHOAIYAWQJNYJI-UHFFFAOYSA-N
XLogP2.59
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 68792993
N-[2-[(E)-2-pyridin-4-ylethenyl]phenyl]benzenesulfonamide
CID 139895054
(E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 143212299
3-[4-[(2-acetylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4237126
ethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid
CID 142952624
3-(2-acetamidophenyl)prop-2-enoic acid
CID 53423741
methyl (E)-3-[2-(benzenesulfonamido)-4-chlorophenyl]prop-2-enoate
CID 11371593
methyl (E)-3-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 59820149
3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 70278660
3-hydroxy-N-[2-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]benzenesulfonamide
CID 68828817
methyl 3-[2-(benzenesulfonamido)-5-ethylphenyl]prop-2-enoate
CID 54155813
N-[2-[2-(1H-indazol-3-yl)ethenyl]phenyl]benzenesulfonamide
CID 69002102

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid (CID 70280220) is 3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccccc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid?
The InChIKey is WHOAIYAWQJNYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c17-15(18)11-10-12-6-4-5-9-14(12)16-21(19,20)13-7-2-1-3-8-13/h1-11,16H,(H,17,18).
What are the key properties of 3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid?
3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid has a molecular weight of 303.34 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid is sourced from PubChem (CID 70280220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).