4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

C15H13BrN2O3S — CID 2185394

IUPAC4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H13BrN2O3S/c16-12-3-1-11(2-4-12)15(19)9-10-18-13-5-7-14(8-6-13)22(17,20)21/h1-10,18H,(H2,17,20,21)/b10-9+
InChIKeyAJBRGTNOAPZBPH-MDZDMXLPSA-N
MW381.25 g/mol
LogP2.90
Rot. Bonds5

About 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (PubChem CID 2185394) has the molecular formula C15H13BrN2O3S and a molecular weight of 381.25 g/mol. Its IUPAC name is 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
PubChem CID2185394
Molecular FormulaC15H13BrN2O3S
Molecular Weight381.25 g/mol
Exact Mass379.98
IUPAC Name4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H13BrN2O3S/c16-12-3-1-11(2-4-12)15(19)9-10-18-13-5-7-14(8-6-13)22(17,20)21/h1-10,18H,(H2,17,20,21)/b10-9+
InChIKeyAJBRGTNOAPZBPH-MDZDMXLPSA-N
XLogP2.90
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 52.90
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

2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide
CID 126508113
4-{[(1E)-3-(4-methylphenyl)-3-oxoprop-1-en-1-yl]amino}benzenesulfonamide
CID 1938971
4-[(3-Oxo-3-phenyl-1-propen-1-yl)amino]benzenesulfonamide
CID 2189650
4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 2254478
2-(2-bromophenyl)-N-(4-sulfamoylphenyl)acetamide
CID 71764398
3-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide
CID 168271206
4-[[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 168278167
3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 168284154
1-(4-Bromophenyl)-3-(2,4-difluoroanilino)-2-propen-1-one
CID 1713089
(2E)-1-(4-bromophenyl)-3-[(2-fluorophenyl)amino]prop-2-en-1-one
CID 2267974
4-bromo-N-phenyl-3-piperidin-1-ylsulfonylbenzamide
CID 1110928
1-(4-Bromophenyl)-3-[(3,4-difluorophenyl)amino]-2-propen-1-one
CID 2181102

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The IUPAC name of 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (CID 2185394) is 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The InChIKey is AJBRGTNOAPZBPH-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H13BrN2O3S/c16-12-3-1-11(2-4-12)15(19)9-10-18-13-5-7-14(8-6-13)22(17,20)21/h1-10,18H,(H2,17,20,21)/b10-9+.
What are the key properties of 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide has a molecular weight of 381.25 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is sourced from PubChem (CID 2185394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).