2-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-propylazepane

C16H32N2O2S — CID 79619580

IUPAC2-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-propylazepane
SMILESCCCC1(CC2CCCN(S(C)(=O)=O)C2)CCCCCN1
InChIInChI=1S/C16H32N2O2S/c1-3-9-16(10-5-4-6-11-17-16)13-15-8-7-12-18(14-15)21(2,19)20/h15,17H,3-14H2,1-2H3
InChIKeyZRFPQNLQAOHNDV-UHFFFAOYSA-N
MW316.51 g/mol
LogP2.75
Rot. Bonds5

About 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-propylazepane

2-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-propylazepane (PubChem CID 79619580) has the molecular formula C16H32N2O2S and a molecular weight of 316.51 g/mol. Its IUPAC name is 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-propylazepane.

Molecular Properties

Compound Name2-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-propylazepane
PubChem CID79619580
Molecular FormulaC16H32N2O2S
Molecular Weight316.51 g/mol
Exact Mass316.22
IUPAC Name2-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-propylazepane
SMILESCCCC1(CC2CCCN(S(C)(=O)=O)C2)CCCCCN1
InChIInChI=1S/C16H32N2O2S/c1-3-9-16(10-5-4-6-11-17-16)13-15-8-7-12-18(14-15)21(2,19)20/h15,17H,3-14H2,1-2H3
InChIKeyZRFPQNLQAOHNDV-UHFFFAOYSA-N
XLogP2.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexan-1-ol
CID 79610971
2-(cyclopropylmethyl)-2-propylpyrrolidine
CID 66465576
N-methyl-1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexyl]methanamine
CID 79622813
[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-yl]methanol
CID 79621983
3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]-N-propylcyclopentan-1-amine
CID 116539806
3-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylsulfonylpiperidine
CID 79622239
3-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid
CID 79611219
3-fluoro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutan-1-amine
CID 112563941
4-hydroxy-4-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexan-1-one
CID 79610502
3-[(1-methylsulfonylpiperidin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 79612923
1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 103450370
2-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclopentan-1-ol
CID 79609530

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-propylazepane?
The IUPAC name of 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-propylazepane (CID 79619580) is 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-propylazepane.
What is the SMILES notation for 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-propylazepane?
The canonical SMILES for 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-propylazepane is CCCC1(CC2CCCN(S(C)(=O)=O)C2)CCCCCN1.
What is the InChIKey of 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-propylazepane?
The InChIKey is ZRFPQNLQAOHNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2S/c1-3-9-16(10-5-4-6-11-17-16)13-15-8-7-12-18(14-15)21(2,19)20/h15,17H,3-14H2,1-2H3.
What are the key properties of 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-propylazepane?
2-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-propylazepane has a molecular weight of 316.51 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-propylazepane is sourced from PubChem (CID 79619580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).