(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide

C22H32N2O3S — CID 55334511

IUPAC(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCCCC1
InChIInChI=1S/C22H32N2O3S/c1-23(20-9-5-4-6-10-20)22(25)16-13-19-11-14-21(15-12-19)28(26,27)24-17-7-2-3-8-18-24/h11-16,20H,2-10,17-18H2,1H3/b16-13+
InChIKeyHJXVQJYQFCSYTJ-DTQAZKPQSA-N
MW404.58 g/mol
LogP4.06
Rot. Bonds5

About (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide (PubChem CID 55334511) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide
PubChem CID55334511
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCCCC1
InChIInChI=1S/C22H32N2O3S/c1-23(20-9-5-4-6-10-20)22(25)16-13-19-11-14-21(15-12-19)28(26,27)24-17-7-2-3-8-18-24/h11-16,20H,2-10,17-18H2,1H3/b16-13+
InChIKeyHJXVQJYQFCSYTJ-DTQAZKPQSA-N
XLogP4.06
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-cyclopentyl-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 17468520
1-(4-chlorophenyl)sulfonyl-N-cyclohexyl-N-methylpiperidine-4-carboxamide
CID 27670607
(E)-N-cyclohexyl-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 6231547
N-cyclohexyl-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 4923225
(E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7954637
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9479737
(3S)-1-(4-chlorophenyl)sulfonyl-N-cyclohexyl-N-methylpiperidine-3-carboxamide
CID 51617060
1-(benzenesulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide
CID 134025371
N-cyclohexyl-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 51147994
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 76859723
N-cycloheptyl-N-(4-piperidin-1-ylsulfonylphenyl)carbamate
CID 57371835
N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 72687398

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide (CID 55334511) is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide is CN(C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCCCC1.
What is the InChIKey of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide?
The InChIKey is HJXVQJYQFCSYTJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-23(20-9-5-4-6-10-20)22(25)16-13-19-11-14-21(15-12-19)28(26,27)24-17-7-2-3-8-18-24/h11-16,20H,2-10,17-18H2,1H3/b16-13+.
What are the key properties of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide?
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide has a molecular weight of 404.58 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide is sourced from PubChem (CID 55334511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).