4-propan-2-ylsulfonylazepane

C9H19NO2S — CID 115070337

IUPAC4-propan-2-ylsulfonylazepane
SMILESCC(C)S(=O)(=O)C1CCCNCC1
InChIInChI=1S/C9H19NO2S/c1-8(2)13(11,12)9-4-3-6-10-7-5-9/h8-10H,3-7H2,1-2H3
InChIKeyXJLWJGTXRJEBQC-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.95
Rot. Bonds2

About 4-propan-2-ylsulfonylazepane

4-propan-2-ylsulfonylazepane (PubChem CID 115070337) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 4-propan-2-ylsulfonylazepane.

Molecular Properties

Compound Name4-propan-2-ylsulfonylazepane
PubChem CID115070337
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name4-propan-2-ylsulfonylazepane
SMILESCC(C)S(=O)(=O)C1CCCNCC1
InChIInChI=1S/C9H19NO2S/c1-8(2)13(11,12)9-4-3-6-10-7-5-9/h8-10H,3-7H2,1-2H3
InChIKeyXJLWJGTXRJEBQC-UHFFFAOYSA-N
XLogP0.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-propan-2-ylsulfonylazepane
CID 102921107
azepane-4-sulfonamide
CID 137380068
4-(3,3-dimethylbutylsulfonyl)azepane
CID 115070444
2-methylpropane;piperidine-3-sulfonamide
CID 162108453
(3S)-3-methylsulfonylpiperidine;hydrochloride
CID 122170301
(1S,5R)-3-propan-2-ylsulfonyl-8-azabicyclo[3.2.1]octane
CID 97301302
3-butan-2-ylsulfonylazepane
CID 106512763
2-methylpropyl piperidine-4-sulfonate
CID 177194986
N-(azepan-4-yl)cyclopentanesulfonamide
CID 107172836
4-(3-methylcyclohexyl)sulfonylpiperidine;hydrochloride
CID 162106745
4-(methylsulfonylmethyl)azepane
CID 170910432
3-cyclobutylsulfonylpiperidine
CID 115070306

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfonylazepane?
The IUPAC name of 4-propan-2-ylsulfonylazepane (CID 115070337) is 4-propan-2-ylsulfonylazepane.
What is the SMILES notation for 4-propan-2-ylsulfonylazepane?
The canonical SMILES for 4-propan-2-ylsulfonylazepane is CC(C)S(=O)(=O)C1CCCNCC1.
What is the InChIKey of 4-propan-2-ylsulfonylazepane?
The InChIKey is XJLWJGTXRJEBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-8(2)13(11,12)9-4-3-6-10-7-5-9/h8-10H,3-7H2,1-2H3.
What are the key properties of 4-propan-2-ylsulfonylazepane?
4-propan-2-ylsulfonylazepane has a molecular weight of 205.32 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfonylazepane is sourced from PubChem (CID 115070337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).