1-(azepan-1-ylsulfonyl)-N-butylpiperidine-4-carboxamide

C16H31N3O3S — CID 4673656

IUPAC1-(azepan-1-ylsulfonyl)-N-butylpiperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C16H31N3O3S/c1-2-3-10-17-16(20)15-8-13-19(14-9-15)23(21,22)18-11-6-4-5-7-12-18/h15H,2-14H2,1H3,(H,17,20)
InChIKeyCPKYBYLKJSEEQL-UHFFFAOYSA-N
MW345.51 g/mol
LogP1.74
Rot. Bonds6

About 1-(azepan-1-ylsulfonyl)-N-butylpiperidine-4-carboxamide

1-(azepan-1-ylsulfonyl)-N-butylpiperidine-4-carboxamide (PubChem CID 4673656) has the molecular formula C16H31N3O3S and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-(azepan-1-ylsulfonyl)-N-butylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(azepan-1-ylsulfonyl)-N-butylpiperidine-4-carboxamide
PubChem CID4673656
Molecular FormulaC16H31N3O3S
Molecular Weight345.51 g/mol
Exact Mass345.21
IUPAC Name1-(azepan-1-ylsulfonyl)-N-butylpiperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C16H31N3O3S/c1-2-3-10-17-16(20)15-8-13-19(14-9-15)23(21,22)18-11-6-4-5-7-12-18/h15H,2-14H2,1H3,(H,17,20)
InChIKeyCPKYBYLKJSEEQL-UHFFFAOYSA-N
XLogP1.74
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-ylsulfonyl)-N-butylpiperidine-4-carboxamide?
The IUPAC name of 1-(azepan-1-ylsulfonyl)-N-butylpiperidine-4-carboxamide (CID 4673656) is 1-(azepan-1-ylsulfonyl)-N-butylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(azepan-1-ylsulfonyl)-N-butylpiperidine-4-carboxamide?
The canonical SMILES for 1-(azepan-1-ylsulfonyl)-N-butylpiperidine-4-carboxamide is CCCCNC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-(azepan-1-ylsulfonyl)-N-butylpiperidine-4-carboxamide?
The InChIKey is CPKYBYLKJSEEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3S/c1-2-3-10-17-16(20)15-8-13-19(14-9-15)23(21,22)18-11-6-4-5-7-12-18/h15H,2-14H2,1H3,(H,17,20).
What are the key properties of 1-(azepan-1-ylsulfonyl)-N-butylpiperidine-4-carboxamide?
1-(azepan-1-ylsulfonyl)-N-butylpiperidine-4-carboxamide has a molecular weight of 345.51 g/mol, XLogP of 1.74, 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-butylpiperidine-4-carboxamide is sourced from PubChem (CID 4673656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).