1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane

C18H20ClNO2S — CID 53096134

IUPAC1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane
SMILESO=S(=O)(c1ccccc1)N1CCCCCC1c1ccccc1Cl
InChIInChI=1S/C18H20ClNO2S/c19-17-12-7-6-11-16(17)18-13-5-2-8-14-20(18)23(21,22)15-9-3-1-4-10-15/h1,3-4,6-7,9-12,18H,2,5,8,13-14H2
InChIKeySOZVSPJQTBRJDL-UHFFFAOYSA-N
MW349.88 g/mol
LogP4.65
Rot. Bonds3

About 1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane

1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane (PubChem CID 53096134) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane
PubChem CID53096134
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane
SMILESO=S(=O)(c1ccccc1)N1CCCCCC1c1ccccc1Cl
InChIInChI=1S/C18H20ClNO2S/c19-17-12-7-6-11-16(17)18-13-5-2-8-14-20(18)23(21,22)15-9-3-1-4-10-15/h1,3-4,6-7,9-12,18H,2,5,8,13-14H2
InChIKeySOZVSPJQTBRJDL-UHFFFAOYSA-N
XLogP4.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylazepane
CID 53096111
(2R)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856371
(2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane
CID 95079061
(2R)-1-(benzenesulfonyl)-2-(2-fluorophenyl)pyrrolidine
CID 51856093
(2S)-2-(2-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine
CID 51856369
1-(benzenesulfonyl)-2-thiophen-2-ylazepane
CID 22586782
2-(benzenesulfonyl)-4a-chloro-1-(2-chlorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 18833823
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
(2S)-2-(2-chlorophenyl)-1-(2,5-difluorophenyl)sulfonylpyrrolidine
CID 51855932
(2S)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500797
(2S)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 71663240

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane?
The IUPAC name of 1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane (CID 53096134) is 1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane?
The canonical SMILES for 1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane is O=S(=O)(c1ccccc1)N1CCCCCC1c1ccccc1Cl.
What is the InChIKey of 1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane?
The InChIKey is SOZVSPJQTBRJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c19-17-12-7-6-11-16(17)18-13-5-2-8-14-20(18)23(21,22)15-9-3-1-4-10-15/h1,3-4,6-7,9-12,18H,2,5,8,13-14H2.
What are the key properties of 1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane?
1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane has a molecular weight of 349.88 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane is sourced from PubChem (CID 53096134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).