1-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)piperidine-4-carboxamide

C20H37N3O3S — CID 4228659

IUPAC1-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)piperidine-4-carboxamide
SMILESCC1CCCC(NC(=O)C2CCN(S(=O)(=O)N3CCCCCC3)CC2)C1C
InChIInChI=1S/C20H37N3O3S/c1-16-8-7-9-19(17(16)2)21-20(24)18-10-14-23(15-11-18)27(25,26)22-12-5-3-4-6-13-22/h16-19H,3-15H2,1-2H3,(H,21,24)
InChIKeyPHTKJTQURPUOOM-UHFFFAOYSA-N
MW399.60 g/mol
LogP2.76
Rot. Bonds4

About 1-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)piperidine-4-carboxamide

1-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)piperidine-4-carboxamide (PubChem CID 4228659) has the molecular formula C20H37N3O3S and a molecular weight of 399.60 g/mol. Its IUPAC name is 1-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)piperidine-4-carboxamide
PubChem CID4228659
Molecular FormulaC20H37N3O3S
Molecular Weight399.60 g/mol
Exact Mass399.26
IUPAC Name1-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)piperidine-4-carboxamide
SMILESCC1CCCC(NC(=O)C2CCN(S(=O)(=O)N3CCCCCC3)CC2)C1C
InChIInChI=1S/C20H37N3O3S/c1-16-8-7-9-19(17(16)2)21-20(24)18-10-14-23(15-11-18)27(25,26)22-12-5-3-4-6-13-22/h16-19H,3-15H2,1-2H3,(H,21,24)
InChIKeyPHTKJTQURPUOOM-UHFFFAOYSA-N
XLogP2.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.60
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)piperidine-4-carboxamide?
The IUPAC name of 1-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)piperidine-4-carboxamide (CID 4228659) is 1-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)piperidine-4-carboxamide is CC1CCCC(NC(=O)C2CCN(S(=O)(=O)N3CCCCCC3)CC2)C1C.
What is the InChIKey of 1-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)piperidine-4-carboxamide?
The InChIKey is PHTKJTQURPUOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O3S/c1-16-8-7-9-19(17(16)2)21-20(24)18-10-14-23(15-11-18)27(25,26)22-12-5-3-4-6-13-22/h16-19H,3-15H2,1-2H3,(H,21,24).
What are the key properties of 1-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)piperidine-4-carboxamide?
1-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)piperidine-4-carboxamide has a molecular weight of 399.60 g/mol, XLogP of 2.76, 4 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-(2,3-dimethylcyclohexyl)piperidine-4-carboxamide is sourced from PubChem (CID 4228659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).