4-(methylsulfonylmethyl)azepane

C8H17NO2S — CID 170910432

IUPAC4-(methylsulfonylmethyl)azepane
SMILESCS(=O)(=O)CC1CCCNCC1
InChIInChI=1S/C8H17NO2S/c1-12(10,11)7-8-3-2-5-9-6-4-8/h8-9H,2-7H2,1H3
InChIKeyBVJXVUWWFJWRPW-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.42
Rot. Bonds2

About 4-(methylsulfonylmethyl)azepane

4-(methylsulfonylmethyl)azepane (PubChem CID 170910432) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)azepane.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)azepane
PubChem CID170910432
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name4-(methylsulfonylmethyl)azepane
SMILESCS(=O)(=O)CC1CCCNCC1
InChIInChI=1S/C8H17NO2S/c1-12(10,11)7-8-3-2-5-9-6-4-8/h8-9H,2-7H2,1H3
InChIKeyBVJXVUWWFJWRPW-UHFFFAOYSA-N
XLogP0.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methylsulfonylethyl)piperidine;4-(methylsulfonylmethyl)piperidine
CID 158767557
(3R)-3-(methylsulfonylmethyl)pyrrolidine
CID 124510073
[3-(methylsulfonylmethyl)piperidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 154910982
4-(2-methylprop-2-enylsulfonylmethyl)piperidine
CID 82182033
(2R)-2-(methylsulfonylmethyl)pyrrolidine;hydrochloride
CID 155971117
N-(1-methylsulfonylpropan-2-yl)-1-piperidin-3-ylmethanesulfonamide
CID 64641694
bis(azepan-4-ylmethoxy)-oxophosphanium
CID 175450860
2-[(4R)-azepan-4-yl]ethanol
CID 98601299
4-methylsulfonyl-1-piperidin-3-ylbutan-2-one
CID 116564301
1-cyclopropyl-N-methyl-N-(piperidin-3-ylmethyl)methanesulfonamide
CID 106630892
4-(heptylsulfonylmethyl)piperidine
CID 82182021
2-methylsulfonyl-N-(piperidin-4-ylmethyl)ethanesulfonamide
CID 63245223

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)azepane?
The IUPAC name of 4-(methylsulfonylmethyl)azepane (CID 170910432) is 4-(methylsulfonylmethyl)azepane.
What is the SMILES notation for 4-(methylsulfonylmethyl)azepane?
The canonical SMILES for 4-(methylsulfonylmethyl)azepane is CS(=O)(=O)CC1CCCNCC1.
What is the InChIKey of 4-(methylsulfonylmethyl)azepane?
The InChIKey is BVJXVUWWFJWRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-12(10,11)7-8-3-2-5-9-6-4-8/h8-9H,2-7H2,1H3.
What are the key properties of 4-(methylsulfonylmethyl)azepane?
4-(methylsulfonylmethyl)azepane has a molecular weight of 191.30 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)azepane is sourced from PubChem (CID 170910432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).