3-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane

C13H26N2O2S — CID 79550399

IUPAC3-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane
SMILESCC(C)(CN1CCCNC(C2CC2)C1)S(C)(=O)=O
InChIInChI=1S/C13H26N2O2S/c1-13(2,18(3,16)17)10-15-8-4-7-14-12(9-15)11-5-6-11/h11-12,14H,4-10H2,1-3H3
InChIKeyKDHABBNYPYARBQ-UHFFFAOYSA-N
MW274.43 g/mol
LogP0.88
Rot. Bonds4

About 3-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane

3-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane (PubChem CID 79550399) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 3-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane
PubChem CID79550399
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name3-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane
SMILESCC(C)(CN1CCCNC(C2CC2)C1)S(C)(=O)=O
InChIInChI=1S/C13H26N2O2S/c1-13(2,18(3,16)17)10-15-8-4-7-14-12(9-15)11-5-6-11/h11-12,14H,4-10H2,1-3H3
InChIKeyKDHABBNYPYARBQ-UHFFFAOYSA-N
XLogP0.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-1-(2,2-dimethylpropyl)-1,4-diazepane
CID 64943808
3-methyl-1-(2-methyl-2-methylsulfonylpropyl)piperazine
CID 79550120
3-cyclopropyl-1-[(2-methylcyclohexyl)methyl]-1,4-diazepane
CID 64944041
3-cyclopropyl-1-[(5-methyloxolan-2-yl)methyl]-1,4-diazepane
CID 103141652
3-cyclopropyl-1-(2-methylbutyl)-1,4-diazepane
CID 64871916
3,3-dimethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane
CID 79550666
3-cyclopropyl-1-(2,4-dimethylpentyl)-1,4-diazepane
CID 114201405
3-cyclopropyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane
CID 64872115
1-(2-methyl-2-methylsulfonylpropyl)piperidin-4-amine
CID 79559432
1-(2-cyclopentyloxyethyl)-3-cyclopropyl-1,4-diazepane
CID 64951588
3-cyclohexyl-1-(3-methylsulfonylpropyl)piperazine
CID 64833283
1-methylsulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride
CID 120714170

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane (CID 79550399) is 3-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane is CC(C)(CN1CCCNC(C2CC2)C1)S(C)(=O)=O.
What is the InChIKey of 3-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane?
The InChIKey is KDHABBNYPYARBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-13(2,18(3,16)17)10-15-8-4-7-14-12(9-15)11-5-6-11/h11-12,14H,4-10H2,1-3H3.
What are the key properties of 3-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane?
3-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane has a molecular weight of 274.43 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane is sourced from PubChem (CID 79550399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).