1-(azepan-1-ylsulfonyl)-4-methylpiperidin-4-ol

C12H24N2O3S — CID 81103432

IUPAC1-(azepan-1-ylsulfonyl)-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C12H24N2O3S/c1-12(15)6-10-14(11-7-12)18(16,17)13-8-4-2-3-5-9-13/h15H,2-11H2,1H3
InChIKeyHCNPDIBDVFKSIP-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.95
Rot. Bonds2

About 1-(azepan-1-ylsulfonyl)-4-methylpiperidin-4-ol

1-(azepan-1-ylsulfonyl)-4-methylpiperidin-4-ol (PubChem CID 81103432) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-(azepan-1-ylsulfonyl)-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-(azepan-1-ylsulfonyl)-4-methylpiperidin-4-ol
PubChem CID81103432
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name1-(azepan-1-ylsulfonyl)-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C12H24N2O3S/c1-12(15)6-10-14(11-7-12)18(16,17)13-8-4-2-3-5-9-13/h15H,2-11H2,1H3
InChIKeyHCNPDIBDVFKSIP-UHFFFAOYSA-N
XLogP0.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.95
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)-4-methylpiperidin-4-ol?
The IUPAC name of 1-(azepan-1-ylsulfonyl)-4-methylpiperidin-4-ol (CID 81103432) is 1-(azepan-1-ylsulfonyl)-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-(azepan-1-ylsulfonyl)-4-methylpiperidin-4-ol?
The canonical SMILES for 1-(azepan-1-ylsulfonyl)-4-methylpiperidin-4-ol is CC1(O)CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-(azepan-1-ylsulfonyl)-4-methylpiperidin-4-ol?
The InChIKey is HCNPDIBDVFKSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-12(15)6-10-14(11-7-12)18(16,17)13-8-4-2-3-5-9-13/h15H,2-11H2,1H3.
What are the key properties of 1-(azepan-1-ylsulfonyl)-4-methylpiperidin-4-ol?
1-(azepan-1-ylsulfonyl)-4-methylpiperidin-4-ol has a molecular weight of 276.40 g/mol, XLogP of 0.95, 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)-4-methylpiperidin-4-ol is sourced from PubChem (CID 81103432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).