4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide

C13H12N2O3S2 — CID 2258220

IUPAC4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/C=C/C(=O)c2cccs2)cc1
InChIInChI=1S/C13H12N2O3S2/c14-20(17,18)11-5-3-10(4-6-11)15-8-7-12(16)13-2-1-9-19-13/h1-9,15H,(H2,14,17,18)/b8-7+
InChIKeyAHBBHQVRKSPPLX-BQYQJAHWSA-N
MW308.38 g/mol
LogP2.20
Rot. Bonds5

About 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide

4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide (PubChem CID 2258220) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide
PubChem CID2258220
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/C=C/C(=O)c2cccs2)cc1
InChIInChI=1S/C13H12N2O3S2/c14-20(17,18)11-5-3-10(4-6-11)15-8-7-12(16)13-2-1-9-19-13/h1-9,15H,(H2,14,17,18)/b8-7+
InChIKeyAHBBHQVRKSPPLX-BQYQJAHWSA-N
XLogP2.20
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide
CID 670143
N-(4-sulfamoylphenyl)thiophene-2-carboxamide
CID 687455
3-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide
CID 168286735
5-methyl-N-[4-(methylsulfamoyl)phenyl]thiophene-3-carboxamide
CID 1247495
N-[(4-sulfamoylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 1828675
N-[4-(butylsulfamoyl)phenyl]thiophene-2-carboxamide
CID 2188561
Cambridge id 6618960
CID 5731334
N-(4-Dipropylsulfamoyl-phenyl)-2-thiophen-2-yl-acetamide
CID 2931351
N-(4-fluorophenyl)-4-(piperidin-1-ylsulfonyl)thiophene-2-carboxamide
CID 1252955
3-(4-Fluoroanilino)-1-(2-thienyl)-1-propanone
CID 580120
3-(4-Iodoanilino)-1-thiophen-2-ylpropan-1-one
CID 615990
N-[4-(diethylsulfamoyl)phenyl]thiophene-2-carboxamide
CID 730596

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide?
The IUPAC name of 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide (CID 2258220) is 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(N/C=C/C(=O)c2cccs2)cc1.
What is the InChIKey of 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide?
The InChIKey is AHBBHQVRKSPPLX-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c14-20(17,18)11-5-3-10(4-6-11)15-8-7-12(16)13-2-1-9-19-13/h1-9,15H,(H2,14,17,18)/b8-7+.
What are the key properties of 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide?
4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide has a molecular weight of 308.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide is sourced from PubChem (CID 2258220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).