4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide

C24H31N3O3S — CID 16605071

IUPAC4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)n2cccc/c2=N\C2CCCCC2)cc1
InChIInChI=1S/C24H31N3O3S/c1-3-26(4-2)31(29,30)22-16-13-20(14-17-22)15-18-24(28)27-19-9-8-12-23(27)25-21-10-6-5-7-11-21/h8-9,12-19,21H,3-7,10-11H2,1-2H3/b18-15+,25-23+
InChIKeyGUWOZEUSEYIRDM-LXFXVVTESA-N
MW441.60 g/mol
LogP4.11
Rot. Bonds7

About 4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide

4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide (PubChem CID 16605071) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
PubChem CID16605071
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)n2cccc/c2=N\C2CCCCC2)cc1
InChIInChI=1S/C24H31N3O3S/c1-3-26(4-2)31(29,30)22-16-13-20(14-17-22)15-18-24(28)27-19-9-8-12-23(27)25-21-10-6-5-7-11-21/h8-9,12-19,21H,3-7,10-11H2,1-2H3/b18-15+,25-23+
InChIKeyGUWOZEUSEYIRDM-LXFXVVTESA-N
XLogP4.11
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide with MolForge

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Related Compounds

2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide
CID 46696516
cyclohexyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 75981739
(E)-N-cyclopentyl-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 17468520
N,N-diethyl-4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide
CID 55784142
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 6116132
4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
CID 7420193
(2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 16596571
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-ethyl-N-phenylprop-2-enamide
CID 16558543
2-(2-chlorophenyl)-1-(2-cyclohexylimino-1-pyridinyl)ethanone
CID 16626276
2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51321233
1-[4-[4-(2-cyclohexyliminopyridine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 134035839
2-[2-(2-cyclohexylimino-1-pyridinyl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 55533497

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide (CID 16605071) is 4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)n2cccc/c2=N\C2CCCCC2)cc1.
What is the InChIKey of 4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is GUWOZEUSEYIRDM-LXFXVVTESA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-3-26(4-2)31(29,30)22-16-13-20(14-17-22)15-18-24(28)27-19-9-8-12-23(27)25-21-10-6-5-7-11-21/h8-9,12-19,21H,3-7,10-11H2,1-2H3/b18-15+,25-23+.
What are the key properties of 4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide?
4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 441.60 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 16605071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).