N-(2,3-dimethylcyclohexyl)-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide

C21H39N3O3S — CID 3415096

IUPACN-(2,3-dimethylcyclohexyl)-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
SMILESCC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NC3CCCC(C)C3C)C2)C1
InChIInChI=1S/C21H39N3O3S/c1-15-11-16(2)13-24(12-15)28(26,27)23-10-6-8-19(14-23)21(25)22-20-9-5-7-17(3)18(20)4/h15-20H,5-14H2,1-4H3,(H,22,25)
InChIKeyMSIFOCUNKKUGQI-UHFFFAOYSA-N
MW413.63 g/mol
LogP2.86
Rot. Bonds4

About N-(2,3-dimethylcyclohexyl)-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide

N-(2,3-dimethylcyclohexyl)-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 3415096) has the molecular formula C21H39N3O3S and a molecular weight of 413.63 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
PubChem CID3415096
Molecular FormulaC21H39N3O3S
Molecular Weight413.63 g/mol
Exact Mass413.27
IUPAC NameN-(2,3-dimethylcyclohexyl)-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
SMILESCC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NC3CCCC(C)C3C)C2)C1
InChIInChI=1S/C21H39N3O3S/c1-15-11-16(2)13-24(12-15)28(26,27)23-10-6-8-19(14-23)21(25)22-20-9-5-7-17(3)18(20)4/h15-20H,5-14H2,1-4H3,(H,22,25)
InChIKeyMSIFOCUNKKUGQI-UHFFFAOYSA-N
XLogP2.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.63
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide (CID 3415096) is N-(2,3-dimethylcyclohexyl)-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide is CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NC3CCCC(C)C3C)C2)C1.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is MSIFOCUNKKUGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O3S/c1-15-11-16(2)13-24(12-15)28(26,27)23-10-6-8-19(14-23)21(25)22-20-9-5-7-17(3)18(20)4/h15-20H,5-14H2,1-4H3,(H,22,25).
What are the key properties of N-(2,3-dimethylcyclohexyl)-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide?
N-(2,3-dimethylcyclohexyl)-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 413.63 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3415096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).