1-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide

C20H35N3O3S — CID 4080811

IUPAC1-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C20H35N3O3S/c24-20(21-13-10-18-8-4-3-5-9-18)19-11-16-23(17-12-19)27(25,26)22-14-6-1-2-7-15-22/h8,19H,1-7,9-17H2,(H,21,24)
InChIKeyJVYIHVGHQASSRH-UHFFFAOYSA-N
MW397.59 g/mol
LogP2.83
Rot. Bonds6

About 1-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide

1-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide (PubChem CID 4080811) has the molecular formula C20H35N3O3S and a molecular weight of 397.59 g/mol. Its IUPAC name is 1-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
PubChem CID4080811
Molecular FormulaC20H35N3O3S
Molecular Weight397.59 g/mol
Exact Mass397.24
IUPAC Name1-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C20H35N3O3S/c24-20(21-13-10-18-8-4-3-5-9-18)19-11-16-23(17-12-19)27(25,26)22-14-6-1-2-7-15-22/h8,19H,1-7,9-17H2,(H,21,24)
InChIKeyJVYIHVGHQASSRH-UHFFFAOYSA-N
XLogP2.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyclohex-1-en-1-ylethyl)-1-(pyrrolidin-1-ylsulfonyl)piperidine-4-carboxamide
CID 3586134
N-(2-cyclohex-1-en-1-ylethyl)-1-[(diethylamino)sulfonyl]piperidine-4-carboxamide
CID 5187962
N-[2-(1-cyclohexen-1-yl)ethyl]-1-(methylsulfonyl)-4-piperidinecarboxamide
CID 774762
N-(2-cyclohex-1-en-1-ylethyl)-1-[(3,5-dimethylpiperidin-1-yl)sulfonyl]piperidine-4-carboxamide
CID 3502015
N-[2-(cyclohexen-1-yl)ethyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 3237015
N-(2-cyclohex-1-en-1-ylethyl)-1-[(4-methylpiperidin-1-yl)sulfonyl]piperidine-4-carboxamide
CID 4983363
1-(1-Azepanylsulfonyl)-N-[2-(1-cyclohexenyl)ethyl]-3-piperidinecarboxamide
CID 4380562
N-[2-(cyclohexen-1-yl)ethyl]-1-(diethylsulfamoyl)piperidine-3-carboxamide
CID 15992752
1-acetyl-N-[2-(cyclohex-1-en-1-yl)ethyl]piperidine-4-carboxamide
CID 6467776
N-[2-(cyclohexen-1-yl)ethyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 4605101
N-[2-(cyclohex-1-en-1-yl)ethyl]piperidine-4-carboxamide
CID 16769374
N-[2-(cyclohexen-1-yl)ethyl]-1-sulfamoylpiperidine-4-carboxamide
CID 39941123

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide (CID 4080811) is 1-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide is O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is JVYIHVGHQASSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3S/c24-20(21-13-10-18-8-4-3-5-9-18)19-11-16-23(17-12-19)27(25,26)22-14-6-1-2-7-15-22/h8,19H,1-7,9-17H2,(H,21,24).
What are the key properties of 1-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide?
1-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 397.59 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 4080811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).