4-(3,3-dimethylbutylsulfonyl)azepane

C12H25NO2S — CID 115070444

IUPAC4-(3,3-dimethylbutylsulfonyl)azepane
SMILESCC(C)(C)CCS(=O)(=O)C1CCCNCC1
InChIInChI=1S/C12H25NO2S/c1-12(2,3)7-10-16(14,15)11-5-4-8-13-9-6-11/h11,13H,4-10H2,1-3H3
InChIKeyIYGHAGBQBAOEKJ-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.98
Rot. Bonds3

About 4-(3,3-dimethylbutylsulfonyl)azepane

4-(3,3-dimethylbutylsulfonyl)azepane (PubChem CID 115070444) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 4-(3,3-dimethylbutylsulfonyl)azepane.

Molecular Properties

Compound Name4-(3,3-dimethylbutylsulfonyl)azepane
PubChem CID115070444
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name4-(3,3-dimethylbutylsulfonyl)azepane
SMILESCC(C)(C)CCS(=O)(=O)C1CCCNCC1
InChIInChI=1S/C12H25NO2S/c1-12(2,3)7-10-16(14,15)11-5-4-8-13-9-6-11/h11,13H,4-10H2,1-3H3
InChIKeyIYGHAGBQBAOEKJ-UHFFFAOYSA-N
XLogP1.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyclopentylsulfonyl-2-methylbutan-2-amine
CID 117036332
4-(2-cyclopropylsulfonylethyl)piperidine
CID 84683146
azepane-4-sulfonamide
CID 137380068
4-propan-2-ylsulfonylazepane
CID 115070337
2,2-dimethylpropylsulfonylcyclobutane
CID 167544021
N-cyclopropyl-3,3-dimethyl-N-(piperidin-3-ylmethyl)butane-1-sulfonamide
CID 106631277
3-piperidin-3-ylsulfonylpropanoic acid
CID 84755096
3,3-dimethyl-N-pyrrolidin-3-ylbutane-1-sulfonamide
CID 103828888
4-(3-methylcyclohexyl)sulfonylpiperidine;hydrochloride
CID 162106745
4-[2-(4-methoxyphenoxy)ethylsulfonyl]piperidine
CID 82181339
4-(methylsulfonylmethyl)azepane
CID 170910432
4-(2-chlorophenyl)sulfonylazepane
CID 115070332

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutylsulfonyl)azepane?
The IUPAC name of 4-(3,3-dimethylbutylsulfonyl)azepane (CID 115070444) is 4-(3,3-dimethylbutylsulfonyl)azepane.
What is the SMILES notation for 4-(3,3-dimethylbutylsulfonyl)azepane?
The canonical SMILES for 4-(3,3-dimethylbutylsulfonyl)azepane is CC(C)(C)CCS(=O)(=O)C1CCCNCC1.
What is the InChIKey of 4-(3,3-dimethylbutylsulfonyl)azepane?
The InChIKey is IYGHAGBQBAOEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-12(2,3)7-10-16(14,15)11-5-4-8-13-9-6-11/h11,13H,4-10H2,1-3H3.
What are the key properties of 4-(3,3-dimethylbutylsulfonyl)azepane?
4-(3,3-dimethylbutylsulfonyl)azepane has a molecular weight of 247.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutylsulfonyl)azepane is sourced from PubChem (CID 115070444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).