1-(azepan-1-ylsulfonyl)-N-butan-2-ylpiperidine-3-carboxamide

C16H31N3O3S — CID 4050568

IUPAC1-(azepan-1-ylsulfonyl)-N-butan-2-ylpiperidine-3-carboxamide
SMILESCCC(C)NC(=O)C1CCCN(S(=O)(=O)N2CCCCCC2)C1
InChIInChI=1S/C16H31N3O3S/c1-3-14(2)17-16(20)15-9-8-12-19(13-15)23(21,22)18-10-6-4-5-7-11-18/h14-15H,3-13H2,1-2H3,(H,17,20)
InChIKeyMARUTTMMEINXIN-UHFFFAOYSA-N
MW345.51 g/mol
LogP1.73
Rot. Bonds5

About 1-(azepan-1-ylsulfonyl)-N-butan-2-ylpiperidine-3-carboxamide

1-(azepan-1-ylsulfonyl)-N-butan-2-ylpiperidine-3-carboxamide (PubChem CID 4050568) has the molecular formula C16H31N3O3S and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-(azepan-1-ylsulfonyl)-N-butan-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(azepan-1-ylsulfonyl)-N-butan-2-ylpiperidine-3-carboxamide
PubChem CID4050568
Molecular FormulaC16H31N3O3S
Molecular Weight345.51 g/mol
Exact Mass345.21
IUPAC Name1-(azepan-1-ylsulfonyl)-N-butan-2-ylpiperidine-3-carboxamide
SMILESCCC(C)NC(=O)C1CCCN(S(=O)(=O)N2CCCCCC2)C1
InChIInChI=1S/C16H31N3O3S/c1-3-14(2)17-16(20)15-9-8-12-19(13-15)23(21,22)18-10-6-4-5-7-11-18/h14-15H,3-13H2,1-2H3,(H,17,20)
InChIKeyMARUTTMMEINXIN-UHFFFAOYSA-N
XLogP1.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 51.73
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-butan-2-ylpiperidine-3-carboxamide?
The IUPAC name of 1-(azepan-1-ylsulfonyl)-N-butan-2-ylpiperidine-3-carboxamide (CID 4050568) is 1-(azepan-1-ylsulfonyl)-N-butan-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(azepan-1-ylsulfonyl)-N-butan-2-ylpiperidine-3-carboxamide?
The canonical SMILES for 1-(azepan-1-ylsulfonyl)-N-butan-2-ylpiperidine-3-carboxamide is CCC(C)NC(=O)C1CCCN(S(=O)(=O)N2CCCCCC2)C1.
What is the InChIKey of 1-(azepan-1-ylsulfonyl)-N-butan-2-ylpiperidine-3-carboxamide?
The InChIKey is MARUTTMMEINXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3S/c1-3-14(2)17-16(20)15-9-8-12-19(13-15)23(21,22)18-10-6-4-5-7-11-18/h14-15H,3-13H2,1-2H3,(H,17,20).
What are the key properties of 1-(azepan-1-ylsulfonyl)-N-butan-2-ylpiperidine-3-carboxamide?
1-(azepan-1-ylsulfonyl)-N-butan-2-ylpiperidine-3-carboxamide has a molecular weight of 345.51 g/mol, XLogP of 1.73, 5 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-butan-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 4050568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).