N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide

C16H22N2O3S — CID 18149857

IUPACN-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H22N2O3S/c1-22(20,21)17-15-9-6-14(7-10-15)8-11-16(19)18-12-4-2-3-5-13-18/h6-11,17H,2-5,12-13H2,1H3/b11-8+
InChIKeyWNRVJSOYGYXHIN-DHZHZOJOSA-N
MW322.43 g/mol
LogP2.47
Rot. Bonds4

About N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide

N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide (PubChem CID 18149857) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide
PubChem CID18149857
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameN-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H22N2O3S/c1-22(20,21)17-15-9-6-14(7-10-15)8-11-16(19)18-12-4-2-3-5-13-18/h6-11,17H,2-5,12-13H2,1H3/b11-8+
InChIKeyWNRVJSOYGYXHIN-DHZHZOJOSA-N
XLogP2.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
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N-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
CID 37090399
N-[4-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]acetamide
CID 39878522
N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 55963245
N-methyl-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzenesulfonamide
CID 34317435
N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide
CID 55550228
N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 37280085
N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide
CID 30297359
N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
CID 51650371
N-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
CID 31293430
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide (CID 18149857) is N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
The InChIKey is WNRVJSOYGYXHIN-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-22(20,21)17-15-9-6-14(7-10-15)8-11-16(19)18-12-4-2-3-5-13-18/h6-11,17H,2-5,12-13H2,1H3/b11-8+.
What are the key properties of N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide has a molecular weight of 322.43 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide is sourced from PubChem (CID 18149857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).