4-[[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

C13H11ClN2O3S2 — CID 2259825

IUPAC4-[[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C13H11ClN2O3S2/c14-13-6-5-12(20-13)11(17)7-8-16-9-1-3-10(4-2-9)21(15,18)19/h1-8,16H,(H2,15,18,19)/b8-7+
InChIKeyZZOVJDSPSQSMDJ-BQYQJAHWSA-N
MW342.83 g/mol
LogP2.86
Rot. Bonds5

About 4-[[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

4-[[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (PubChem CID 2259825) has the molecular formula C13H11ClN2O3S2 and a molecular weight of 342.83 g/mol. Its IUPAC name is 4-[[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
PubChem CID2259825
Molecular FormulaC13H11ClN2O3S2
Molecular Weight342.83 g/mol
Exact Mass341.99
IUPAC Name4-[[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C13H11ClN2O3S2/c14-13-6-5-12(20-13)11(17)7-8-16-9-1-3-10(4-2-9)21(15,18)19/h1-8,16H,(H2,15,18,19)/b8-7+
InChIKeyZZOVJDSPSQSMDJ-BQYQJAHWSA-N
XLogP2.86
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The IUPAC name of 4-[[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (CID 2259825) is 4-[[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of 4-[[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The InChIKey is ZZOVJDSPSQSMDJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H11ClN2O3S2/c14-13-6-5-12(20-13)11(17)7-8-16-9-1-3-10(4-2-9)21(15,18)19/h1-8,16H,(H2,15,18,19)/b8-7+.
What are the key properties of 4-[[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
4-[[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide has a molecular weight of 342.83 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is sourced from PubChem (CID 2259825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).