N-[2-(benzenesulfonyl)ethyl]-4-methylazepane-1-carboxamide

C16H24N2O3S — CID 86864238

IUPACN-[2-(benzenesulfonyl)ethyl]-4-methylazepane-1-carboxamide
SMILESCC1CCCN(C(=O)NCCS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H24N2O3S/c1-14-6-5-11-18(12-9-14)16(19)17-10-13-22(20,21)15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3,(H,17,19)
InChIKeyCWDMGWMTAIVTPY-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.29
Rot. Bonds4

About N-[2-(benzenesulfonyl)ethyl]-4-methylazepane-1-carboxamide

N-[2-(benzenesulfonyl)ethyl]-4-methylazepane-1-carboxamide (PubChem CID 86864238) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-4-methylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]-4-methylazepane-1-carboxamide
PubChem CID86864238
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN-[2-(benzenesulfonyl)ethyl]-4-methylazepane-1-carboxamide
SMILESCC1CCCN(C(=O)NCCS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H24N2O3S/c1-14-6-5-11-18(12-9-14)16(19)17-10-13-22(20,21)15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3,(H,17,19)
InChIKeyCWDMGWMTAIVTPY-UHFFFAOYSA-N
XLogP2.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[2-(benzylsulfamoyl)ethyl]-3-methylpiperidine-1-carboxamide
CID 124625875
N-[2-(4-chlorophenyl)sulfonylethyl]azetidine-1-carboxamide
CID 132968648
2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 58395167
N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386619
N-[2-(benzenesulfonyl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154439
(3R)-3-methyl-N-[2-[(S)-phenylsulfinyl]ethyl]piperidine-1-carboxamide
CID 97317437
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111210234
N-[2-(4-chlorophenyl)sulfonylethyl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 75405079
3-methyl-N-(3-methylsulfonylpropyl)piperidine-1-carboxamide
CID 113234945
N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 2537450
N-[2-(4-tert-butylphenyl)sulfonylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 127309593

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-4-methylazepane-1-carboxamide?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-4-methylazepane-1-carboxamide (CID 86864238) is N-[2-(benzenesulfonyl)ethyl]-4-methylazepane-1-carboxamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-4-methylazepane-1-carboxamide?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-4-methylazepane-1-carboxamide is CC1CCCN(C(=O)NCCS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-4-methylazepane-1-carboxamide?
The InChIKey is CWDMGWMTAIVTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-14-6-5-11-18(12-9-14)16(19)17-10-13-22(20,21)15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3,(H,17,19).
What are the key properties of N-[2-(benzenesulfonyl)ethyl]-4-methylazepane-1-carboxamide?
N-[2-(benzenesulfonyl)ethyl]-4-methylazepane-1-carboxamide has a molecular weight of 324.45 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethyl]-4-methylazepane-1-carboxamide is sourced from PubChem (CID 86864238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).