1-(3-methylsulfonylphenyl)sulfonylazepane

C13H19NO4S2 — CID 6457455

IUPAC1-(3-methylsulfonylphenyl)sulfonylazepane
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C13H19NO4S2/c1-19(15,16)12-7-6-8-13(11-12)20(17,18)14-9-4-2-3-5-10-14/h6-8,11H,2-5,9-10H2,1H3
InChIKeyBFNWCCVIGJGYNZ-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.65
Rot. Bonds3

About 1-(3-methylsulfonylphenyl)sulfonylazepane

1-(3-methylsulfonylphenyl)sulfonylazepane (PubChem CID 6457455) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(3-methylsulfonylphenyl)sulfonylazepane
PubChem CID6457455
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name1-(3-methylsulfonylphenyl)sulfonylazepane
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C13H19NO4S2/c1-19(15,16)12-7-6-8-13(11-12)20(17,18)14-9-4-2-3-5-10-14/h6-8,11H,2-5,9-10H2,1H3
InChIKeyBFNWCCVIGJGYNZ-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

4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine
CID 47154568
1-methyl-4-[4-(3-methylsulfonylphenyl)sulfonylpiperazin-1-yl]sulfonylpiperazine
CID 55621350
3-(azepan-1-ylsulfonyl)aniline
CID 5004919
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877
N-methyl-1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119980208
1-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine
CID 2995650
1-(3-propylphenyl)sulfonylpyrrolidine
CID 142264878
1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine
CID 55559198
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 55661488
3-(azetidin-1-ylsulfonyl)aniline
CID 130546539
[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-morpholin-4-ylmethanone
CID 16828632
1-(2-chloro-5-methylsulfonylphenyl)sulfonylpyrrolidine
CID 35289014

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenyl)sulfonylazepane?
The IUPAC name of 1-(3-methylsulfonylphenyl)sulfonylazepane (CID 6457455) is 1-(3-methylsulfonylphenyl)sulfonylazepane.
What is the SMILES notation for 1-(3-methylsulfonylphenyl)sulfonylazepane?
The canonical SMILES for 1-(3-methylsulfonylphenyl)sulfonylazepane is CS(=O)(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 1-(3-methylsulfonylphenyl)sulfonylazepane?
The InChIKey is BFNWCCVIGJGYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-19(15,16)12-7-6-8-13(11-12)20(17,18)14-9-4-2-3-5-10-14/h6-8,11H,2-5,9-10H2,1H3.
What are the key properties of 1-(3-methylsulfonylphenyl)sulfonylazepane?
1-(3-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-(3-methylsulfonylphenyl)sulfonylazepane is sourced from PubChem (CID 6457455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).