N-[2-(cyclohexen-1-yl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide

C21H37N3O3S — CID 3502015

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide
SMILESCC1CC(C)CN(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)C1
InChIInChI=1S/C21H37N3O3S/c1-17-14-18(2)16-24(15-17)28(26,27)23-12-9-20(10-13-23)21(25)22-11-8-19-6-4-3-5-7-19/h6,17-18,20H,3-5,7-16H2,1-2H3,(H,22,25)
InChIKeyXTBCLWWXXDRZSM-UHFFFAOYSA-N
MW411.61 g/mol
LogP2.93
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide (PubChem CID 3502015) has the molecular formula C21H37N3O3S and a molecular weight of 411.61 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide
PubChem CID3502015
Molecular FormulaC21H37N3O3S
Molecular Weight411.61 g/mol
Exact Mass411.26
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide
SMILESCC1CC(C)CN(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)C1
InChIInChI=1S/C21H37N3O3S/c1-17-14-18(2)16-24(15-17)28(26,27)23-12-9-20(10-13-23)21(25)22-11-8-19-6-4-3-5-7-19/h6,17-18,20H,3-5,7-16H2,1-2H3,(H,22,25)
InChIKeyXTBCLWWXXDRZSM-UHFFFAOYSA-N
XLogP2.93
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide (CID 3502015) is N-[2-(cyclohexen-1-yl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide is CC1CC(C)CN(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)C1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide?
The InChIKey is XTBCLWWXXDRZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3S/c1-17-14-18(2)16-24(15-17)28(26,27)23-12-9-20(10-13-23)21(25)22-11-8-19-6-4-3-5-7-19/h6,17-18,20H,3-5,7-16H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide has a molecular weight of 411.61 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3502015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).