7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane

C13H27N3O2S — CID 79622838

IUPAC7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane
SMILESCC1CCNCCN1CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H27N3O2S/c1-12-5-6-14-7-9-15(12)10-13-4-3-8-16(11-13)19(2,17)18/h12-14H,3-11H2,1-2H3
InChIKeyKMWOXBDZZOEHLJ-UHFFFAOYSA-N
MW289.44 g/mol
LogP0.34
Rot. Bonds3

About 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane

7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane (PubChem CID 79622838) has the molecular formula C13H27N3O2S and a molecular weight of 289.44 g/mol. Its IUPAC name is 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane
PubChem CID79622838
Molecular FormulaC13H27N3O2S
Molecular Weight289.44 g/mol
Exact Mass289.18
IUPAC Name7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane
SMILESCC1CCNCCN1CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H27N3O2S/c1-12-5-6-14-7-9-15(12)10-13-4-3-8-16(11-13)19(2,17)18/h12-14H,3-11H2,1-2H3
InChIKeyKMWOXBDZZOEHLJ-UHFFFAOYSA-N
XLogP0.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
CID 82713447
1-methylsulfonyl-3-(piperidin-4-yloxymethyl)piperidine
CID 79613125
[3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119926264
3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 80676287
3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride
CID 119924247
1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
CID 79612100
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
1-methylsulfonyl-3-(pyrrolidin-3-ylmethoxymethyl)piperidine
CID 79611515
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepan-2-one
CID 79622206
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
4-[(2-methylpyrrolidin-1-yl)methyl]piperidine;dihydrochloride
CID 57445880
1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-2-yl]ethanone
CID 79610693

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane?
The IUPAC name of 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane (CID 79622838) is 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane?
The canonical SMILES for 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane is CC1CCNCCN1CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane?
The InChIKey is KMWOXBDZZOEHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S/c1-12-5-6-14-7-9-15(12)10-13-4-3-8-16(11-13)19(2,17)18/h12-14H,3-11H2,1-2H3.
What are the key properties of 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane?
7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane has a molecular weight of 289.44 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 79622838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).