1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3-methylpiperidine

C16H32N2O2S — CID 50848211

IUPAC1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3-methylpiperidine
SMILESCCCCS(=O)(=O)N1CCC(CN2CCCC(C)C2)CC1
InChIInChI=1S/C16H32N2O2S/c1-3-4-12-21(19,20)18-10-7-16(8-11-18)14-17-9-5-6-15(2)13-17/h15-16H,3-14H2,1-2H3
InChIKeyBAMUQBMSQNXSQR-UHFFFAOYSA-N
MW316.51 g/mol
LogP2.56
Rot. Bonds6

About 1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3-methylpiperidine

1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3-methylpiperidine (PubChem CID 50848211) has the molecular formula C16H32N2O2S and a molecular weight of 316.51 g/mol. Its IUPAC name is 1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3-methylpiperidine
PubChem CID50848211
Molecular FormulaC16H32N2O2S
Molecular Weight316.51 g/mol
Exact Mass316.22
IUPAC Name1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3-methylpiperidine
SMILESCCCCS(=O)(=O)N1CCC(CN2CCCC(C)C2)CC1
InChIInChI=1S/C16H32N2O2S/c1-3-4-12-21(19,20)18-10-7-16(8-11-18)14-17-9-5-6-15(2)13-17/h15-16H,3-14H2,1-2H3
InChIKeyBAMUQBMSQNXSQR-UHFFFAOYSA-N
XLogP2.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3-methylpiperidine?
The IUPAC name of 1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3-methylpiperidine (CID 50848211) is 1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3-methylpiperidine.
What is the SMILES notation for 1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3-methylpiperidine?
The canonical SMILES for 1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3-methylpiperidine is CCCCS(=O)(=O)N1CCC(CN2CCCC(C)C2)CC1.
What is the InChIKey of 1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3-methylpiperidine?
The InChIKey is BAMUQBMSQNXSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2S/c1-3-4-12-21(19,20)18-10-7-16(8-11-18)14-17-9-5-6-15(2)13-17/h15-16H,3-14H2,1-2H3.
What are the key properties of 1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3-methylpiperidine?
1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3-methylpiperidine has a molecular weight of 316.51 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3-methylpiperidine is sourced from PubChem (CID 50848211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).