1-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methyl]azepan-4-ol

C14H28N2O3S — CID 79609781

IUPAC1-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methyl]azepan-4-ol
SMILESCN1CCCC(O)(CC2CCCN(S(C)(=O)=O)C2)CC1
InChIInChI=1S/C14H28N2O3S/c1-15-8-4-6-14(17,7-10-15)11-13-5-3-9-16(12-13)20(2,18)19/h13,17H,3-12H2,1-2H3
InChIKeyYAPDKAHCHNROQH-UHFFFAOYSA-N
MW304.46 g/mol
LogP0.89
Rot. Bonds3

About 1-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methyl]azepan-4-ol

1-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methyl]azepan-4-ol (PubChem CID 79609781) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methyl]azepan-4-ol.

Molecular Properties

Compound Name1-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methyl]azepan-4-ol
PubChem CID79609781
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Name1-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methyl]azepan-4-ol
SMILESCN1CCCC(O)(CC2CCCN(S(C)(=O)=O)C2)CC1
InChIInChI=1S/C14H28N2O3S/c1-15-8-4-6-14(17,7-10-15)11-13-5-3-9-16(12-13)20(2,18)19/h13,17H,3-12H2,1-2H3
InChIKeyYAPDKAHCHNROQH-UHFFFAOYSA-N
XLogP0.89
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methyl]azepan-4-ol?
The IUPAC name of 1-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methyl]azepan-4-ol (CID 79609781) is 1-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methyl]azepan-4-ol.
What is the SMILES notation for 1-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methyl]azepan-4-ol?
The canonical SMILES for 1-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methyl]azepan-4-ol is CN1CCCC(O)(CC2CCCN(S(C)(=O)=O)C2)CC1.
What is the InChIKey of 1-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methyl]azepan-4-ol?
The InChIKey is YAPDKAHCHNROQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-15-8-4-6-14(17,7-10-15)11-13-5-3-9-16(12-13)20(2,18)19/h13,17H,3-12H2,1-2H3.
What are the key properties of 1-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methyl]azepan-4-ol?
1-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methyl]azepan-4-ol has a molecular weight of 304.46 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methyl]azepan-4-ol is sourced from PubChem (CID 79609781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).