2-[azepan-1-ylsulfonyl(ethyl)amino]-N-propan-2-ylacetamide

C13H27N3O3S — CID 16589538

IUPAC2-[azepan-1-ylsulfonyl(ethyl)amino]-N-propan-2-ylacetamide
SMILESCCN(CC(=O)NC(C)C)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H27N3O3S/c1-4-15(11-13(17)14-12(2)3)20(18,19)16-9-7-5-6-8-10-16/h12H,4-11H2,1-3H3,(H,14,17)
InChIKeyCXYURBBKGJNPMW-UHFFFAOYSA-N
MW305.44 g/mol
LogP0.95
Rot. Bonds6

About 2-[azepan-1-ylsulfonyl(ethyl)amino]-N-propan-2-ylacetamide

2-[azepan-1-ylsulfonyl(ethyl)amino]-N-propan-2-ylacetamide (PubChem CID 16589538) has the molecular formula C13H27N3O3S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-[azepan-1-ylsulfonyl(ethyl)amino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[azepan-1-ylsulfonyl(ethyl)amino]-N-propan-2-ylacetamide
PubChem CID16589538
Molecular FormulaC13H27N3O3S
Molecular Weight305.44 g/mol
Exact Mass305.18
IUPAC Name2-[azepan-1-ylsulfonyl(ethyl)amino]-N-propan-2-ylacetamide
SMILESCCN(CC(=O)NC(C)C)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H27N3O3S/c1-4-15(11-13(17)14-12(2)3)20(18,19)16-9-7-5-6-8-10-16/h12H,4-11H2,1-3H3,(H,14,17)
InChIKeyCXYURBBKGJNPMW-UHFFFAOYSA-N
XLogP0.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[azepan-1-ylsulfonyl(ethyl)amino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[azepan-1-ylsulfonyl(ethyl)amino]-N-propan-2-ylacetamide (CID 16589538) is 2-[azepan-1-ylsulfonyl(ethyl)amino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[azepan-1-ylsulfonyl(ethyl)amino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[azepan-1-ylsulfonyl(ethyl)amino]-N-propan-2-ylacetamide is CCN(CC(=O)NC(C)C)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 2-[azepan-1-ylsulfonyl(ethyl)amino]-N-propan-2-ylacetamide?
The InChIKey is CXYURBBKGJNPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3S/c1-4-15(11-13(17)14-12(2)3)20(18,19)16-9-7-5-6-8-10-16/h12H,4-11H2,1-3H3,(H,14,17).
What are the key properties of 2-[azepan-1-ylsulfonyl(ethyl)amino]-N-propan-2-ylacetamide?
2-[azepan-1-ylsulfonyl(ethyl)amino]-N-propan-2-ylacetamide has a molecular weight of 305.44 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[azepan-1-ylsulfonyl(ethyl)amino]-N-propan-2-ylacetamide is sourced from PubChem (CID 16589538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).