N-(1-phenylprop-1-en-2-ylsulfonyl)azepane-1-carboxamide

C16H22N2O3S — CID 54069100

IUPACN-(1-phenylprop-1-en-2-ylsulfonyl)azepane-1-carboxamide
SMILESCC(=Cc1ccccc1)S(=O)(=O)NC(=O)N1CCCCCC1
InChIInChI=1S/C16H22N2O3S/c1-14(13-15-9-5-4-6-10-15)22(20,21)17-16(19)18-11-7-2-3-8-12-18/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3,(H,17,19)
InChIKeyMFCRUUYVFGXHMR-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.96
Rot. Bonds3

About N-(1-phenylprop-1-en-2-ylsulfonyl)azepane-1-carboxamide

N-(1-phenylprop-1-en-2-ylsulfonyl)azepane-1-carboxamide (PubChem CID 54069100) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-(1-phenylprop-1-en-2-ylsulfonyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(1-phenylprop-1-en-2-ylsulfonyl)azepane-1-carboxamide
PubChem CID54069100
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameN-(1-phenylprop-1-en-2-ylsulfonyl)azepane-1-carboxamide
SMILESCC(=Cc1ccccc1)S(=O)(=O)NC(=O)N1CCCCCC1
InChIInChI=1S/C16H22N2O3S/c1-14(13-15-9-5-4-6-10-15)22(20,21)17-16(19)18-11-7-2-3-8-12-18/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3,(H,17,19)
InChIKeyMFCRUUYVFGXHMR-UHFFFAOYSA-N
XLogP2.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1-phenylprop-1-en-2-ylsulfonyl)azepane-1-carboxamide 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

N-[(E)-1-phenylprop-1-en-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 134098466
1,1-diphenyl-3-(1-phenylprop-1-en-2-ylsulfonyl)urea
CID 54322426
3-phenyl-2-piperidin-1-ylprop-2-enoic acid
CID 141448411
(2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid
CID 139610719
2,4-dichloro-N-[(Z)-1-phenylprop-1-en-2-yl]sulfonylbenzamide
CID 69432024
(E)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208524
(Z)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208525
(E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 909634
1-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]piperidine-4-carboxylic acid
CID 22750857
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
[(Z)-2-(benzenesulfonyl)prop-1-enyl]benzene
CID 5382420
N-[(E)-2-(3-methylphenyl)ethenyl]azepane-1-carboxamide
CID 108905455

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylprop-1-en-2-ylsulfonyl)azepane-1-carboxamide?
The IUPAC name of N-(1-phenylprop-1-en-2-ylsulfonyl)azepane-1-carboxamide (CID 54069100) is N-(1-phenylprop-1-en-2-ylsulfonyl)azepane-1-carboxamide.
What is the SMILES notation for N-(1-phenylprop-1-en-2-ylsulfonyl)azepane-1-carboxamide?
The canonical SMILES for N-(1-phenylprop-1-en-2-ylsulfonyl)azepane-1-carboxamide is CC(=Cc1ccccc1)S(=O)(=O)NC(=O)N1CCCCCC1.
What is the InChIKey of N-(1-phenylprop-1-en-2-ylsulfonyl)azepane-1-carboxamide?
The InChIKey is MFCRUUYVFGXHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-14(13-15-9-5-4-6-10-15)22(20,21)17-16(19)18-11-7-2-3-8-12-18/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3,(H,17,19).
What are the key properties of N-(1-phenylprop-1-en-2-ylsulfonyl)azepane-1-carboxamide?
N-(1-phenylprop-1-en-2-ylsulfonyl)azepane-1-carboxamide has a molecular weight of 322.43 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylprop-1-en-2-ylsulfonyl)azepane-1-carboxamide is sourced from PubChem (CID 54069100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).