1-(azepan-1-ylsulfonyl)-3,3-dimethylpiperidin-4-amine

C13H27N3O2S — CID 120779565

IUPAC1-(azepan-1-ylsulfonyl)-3,3-dimethylpiperidin-4-amine
SMILESCC1(C)CN(S(=O)(=O)N2CCCCCC2)CCC1N
InChIInChI=1S/C13H27N3O2S/c1-13(2)11-16(10-7-12(13)14)19(17,18)15-8-5-3-4-6-9-15/h12H,3-11,14H2,1-2H3
InChIKeyDOVCORCVSLPTJE-UHFFFAOYSA-N
MW289.45 g/mol
LogP1.17
Rot. Bonds2

About 1-(azepan-1-ylsulfonyl)-3,3-dimethylpiperidin-4-amine

1-(azepan-1-ylsulfonyl)-3,3-dimethylpiperidin-4-amine (PubChem CID 120779565) has the molecular formula C13H27N3O2S and a molecular weight of 289.45 g/mol. Its IUPAC name is 1-(azepan-1-ylsulfonyl)-3,3-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-(azepan-1-ylsulfonyl)-3,3-dimethylpiperidin-4-amine
PubChem CID120779565
Molecular FormulaC13H27N3O2S
Molecular Weight289.45 g/mol
Exact Mass289.18
IUPAC Name1-(azepan-1-ylsulfonyl)-3,3-dimethylpiperidin-4-amine
SMILESCC1(C)CN(S(=O)(=O)N2CCCCCC2)CCC1N
InChIInChI=1S/C13H27N3O2S/c1-13(2)11-16(10-7-12(13)14)19(17,18)15-8-5-3-4-6-9-15/h12H,3-11,14H2,1-2H3
InChIKeyDOVCORCVSLPTJE-UHFFFAOYSA-N
XLogP1.17
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 51.17
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)-3,3-dimethylpiperidin-4-amine?
The IUPAC name of 1-(azepan-1-ylsulfonyl)-3,3-dimethylpiperidin-4-amine (CID 120779565) is 1-(azepan-1-ylsulfonyl)-3,3-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-(azepan-1-ylsulfonyl)-3,3-dimethylpiperidin-4-amine?
The canonical SMILES for 1-(azepan-1-ylsulfonyl)-3,3-dimethylpiperidin-4-amine is CC1(C)CN(S(=O)(=O)N2CCCCCC2)CCC1N.
What is the InChIKey of 1-(azepan-1-ylsulfonyl)-3,3-dimethylpiperidin-4-amine?
The InChIKey is DOVCORCVSLPTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S/c1-13(2)11-16(10-7-12(13)14)19(17,18)15-8-5-3-4-6-9-15/h12H,3-11,14H2,1-2H3.
What are the key properties of 1-(azepan-1-ylsulfonyl)-3,3-dimethylpiperidin-4-amine?
1-(azepan-1-ylsulfonyl)-3,3-dimethylpiperidin-4-amine has a molecular weight of 289.45 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-ylsulfonyl)-3,3-dimethylpiperidin-4-amine is sourced from PubChem (CID 120779565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).