(2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane

C20H24ClNO4S — CID 95079108

IUPAC(2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCCC[C@@H]2c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H24ClNO4S/c1-25-19-12-11-17(14-20(19)26-2)27(23,24)22-13-5-3-4-6-18(22)15-7-9-16(21)10-8-15/h7-12,14,18H,3-6,13H2,1-2H3/t18-/m1/s1
InChIKeyRGZIMNYMQQLPDL-GOSISDBHSA-N
MW409.94 g/mol
LogP4.66
Rot. Bonds5

About (2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane

(2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane (PubChem CID 95079108) has the molecular formula C20H24ClNO4S and a molecular weight of 409.94 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane
PubChem CID95079108
Molecular FormulaC20H24ClNO4S
Molecular Weight409.94 g/mol
Exact Mass409.11
IUPAC Name(2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCCC[C@@H]2c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H24ClNO4S/c1-25-19-12-11-17(14-20(19)26-2)27(23,24)22-13-5-3-4-6-18(22)15-7-9-16(21)10-8-15/h7-12,14,18H,3-6,13H2,1-2H3/t18-/m1/s1
InChIKeyRGZIMNYMQQLPDL-GOSISDBHSA-N
XLogP4.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 53096226
1-(3-chlorophenyl)sulfonyl-2-(3,4-dimethoxyphenyl)pyrrolidine
CID 18146774
(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95078859
(4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926545
(2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 25472225
3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 25472243
(2R)-1-(3,4-dimethoxyphenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51856148
2-(3,4-dimethoxyphenyl)-1-(4-propylphenyl)sulfonylpyrrolidine
CID 18146777
(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 26821437
(2R)-2-(4-chlorophenyl)-1-(4-ethylphenyl)sulfonylpyrrolidine
CID 51856609
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane?
The IUPAC name of (2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane (CID 95079108) is (2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane is COc1ccc(S(=O)(=O)N2CCCCC[C@@H]2c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane?
The InChIKey is RGZIMNYMQQLPDL-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24ClNO4S/c1-25-19-12-11-17(14-20(19)26-2)27(23,24)22-13-5-3-4-6-18(22)15-7-9-16(21)10-8-15/h7-12,14,18H,3-6,13H2,1-2H3/t18-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane?
(2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane has a molecular weight of 409.94 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane is sourced from PubChem (CID 95079108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).