(2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane

C19H22ClNO2S — CID 95079061

IUPAC(2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane
SMILESO=S(=O)(Cc1ccccc1)N1CCCCC[C@@H]1c1ccccc1Cl
InChIInChI=1S/C19H22ClNO2S/c20-18-12-7-6-11-17(18)19-13-5-2-8-14-21(19)24(22,23)15-16-9-3-1-4-10-16/h1,3-4,6-7,9-12,19H,2,5,8,13-15H2/t19-/m1/s1
InChIKeyKQTVUQXDBNPFJX-LJQANCHMSA-N
MW363.91 g/mol
LogP4.79
Rot. Bonds4

About (2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane

(2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane (PubChem CID 95079061) has the molecular formula C19H22ClNO2S and a molecular weight of 363.91 g/mol. Its IUPAC name is (2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane.

Molecular Properties

Compound Name(2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane
PubChem CID95079061
Molecular FormulaC19H22ClNO2S
Molecular Weight363.91 g/mol
Exact Mass363.11
IUPAC Name(2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane
SMILESO=S(=O)(Cc1ccccc1)N1CCCCC[C@@H]1c1ccccc1Cl
InChIInChI=1S/C19H22ClNO2S/c20-18-12-7-6-11-17(18)19-13-5-2-8-14-21(19)24(22,23)15-16-9-3-1-4-10-16/h1,3-4,6-7,9-12,19H,2,5,8,13-15H2/t19-/m1/s1
InChIKeyKQTVUQXDBNPFJX-LJQANCHMSA-N
XLogP4.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane
CID 53096134
(2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane
CID 92502875
1-benzylsulfonylazepan-2-amine
CID 64560148
2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylazepane
CID 53096111
2-[(2S)-1-benzylsulfonylpiperidin-2-yl]-1,3-thiazole
CID 99817986
1-(1-benzylsulfonylazepan-2-yl)propan-2-ol
CID 79540960
1-(1-benzylsulfonylazepan-2-yl)propan-2-one
CID 79541444
(2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 40820260
3-(1-benzylsulfonylpyrrolidin-2-yl)pyridine
CID 42922078
(1S)-2-benzylsulfonyl-1-cyclodecyl-3,4-dihydro-1H-isoquinoline
CID 139513403
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
(2R)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856371

Frequently Asked Questions

What is the IUPAC name of (2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane?
The IUPAC name of (2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane (CID 95079061) is (2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane.
What is the SMILES notation for (2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane?
The canonical SMILES for (2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane is O=S(=O)(Cc1ccccc1)N1CCCCC[C@@H]1c1ccccc1Cl.
What is the InChIKey of (2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane?
The InChIKey is KQTVUQXDBNPFJX-LJQANCHMSA-N. The full InChI is InChI=1S/C19H22ClNO2S/c20-18-12-7-6-11-17(18)19-13-5-2-8-14-21(19)24(22,23)15-16-9-3-1-4-10-16/h1,3-4,6-7,9-12,19H,2,5,8,13-15H2/t19-/m1/s1.
What are the key properties of (2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane?
(2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane has a molecular weight of 363.91 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane is sourced from PubChem (CID 95079061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).