1-(2-methylsulfonylphenyl)sulfonylazepane

C13H19NO4S2 — CID 86922481

IUPAC1-(2-methylsulfonylphenyl)sulfonylazepane
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H19NO4S2/c1-19(15,16)12-8-4-5-9-13(12)20(17,18)14-10-6-2-3-7-11-14/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyYHJDKKGXVKYNHG-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.65
Rot. Bonds3

About 1-(2-methylsulfonylphenyl)sulfonylazepane

1-(2-methylsulfonylphenyl)sulfonylazepane (PubChem CID 86922481) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-(2-methylsulfonylphenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(2-methylsulfonylphenyl)sulfonylazepane
PubChem CID86922481
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name1-(2-methylsulfonylphenyl)sulfonylazepane
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H19NO4S2/c1-19(15,16)12-8-4-5-9-13(12)20(17,18)14-10-6-2-3-7-11-14/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyYHJDKKGXVKYNHG-UHFFFAOYSA-N
XLogP1.65
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane
CID 86900577
1-(2-propan-2-ylphenyl)sulfonylpyrrolidine
CID 20754489
(1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124690297
(3R,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine
CID 31534082
(3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine
CID 31534083
1-(2-phenylphenyl)sulfonylpyrrolidine
CID 51112991
1-(3-methylsulfonylphenyl)sulfonylazepane
CID 6457455
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
N-(2-methylphenyl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935080
N-[(2S)-1-aminopropan-2-yl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 120713101
(1S)-1-[(2S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 124691045
[3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777820

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylphenyl)sulfonylazepane?
The IUPAC name of 1-(2-methylsulfonylphenyl)sulfonylazepane (CID 86922481) is 1-(2-methylsulfonylphenyl)sulfonylazepane.
What is the SMILES notation for 1-(2-methylsulfonylphenyl)sulfonylazepane?
The canonical SMILES for 1-(2-methylsulfonylphenyl)sulfonylazepane is CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 1-(2-methylsulfonylphenyl)sulfonylazepane?
The InChIKey is YHJDKKGXVKYNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-19(15,16)12-8-4-5-9-13(12)20(17,18)14-10-6-2-3-7-11-14/h4-5,8-9H,2-3,6-7,10-11H2,1H3.
What are the key properties of 1-(2-methylsulfonylphenyl)sulfonylazepane?
1-(2-methylsulfonylphenyl)sulfonylazepane has a molecular weight of 317.43 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylphenyl)sulfonylazepane is sourced from PubChem (CID 86922481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).