(2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane

C20H24ClNO2S — CID 95079074

IUPAC(2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCCC[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H24ClNO2S/c1-15-7-8-16(2)20(14-15)25(23,24)22-13-5-3-4-6-19(22)17-9-11-18(21)12-10-17/h7-12,14,19H,3-6,13H2,1-2H3/t19-/m0/s1
InChIKeyZMFIHZSVXBUYFW-IBGZPJMESA-N
MW377.94 g/mol
LogP5.26
Rot. Bonds3

About (2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane

(2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane (PubChem CID 95079074) has the molecular formula C20H24ClNO2S and a molecular weight of 377.94 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane
PubChem CID95079074
Molecular FormulaC20H24ClNO2S
Molecular Weight377.94 g/mol
Exact Mass377.12
IUPAC Name(2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCCC[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H24ClNO2S/c1-15-7-8-16(2)20(14-15)25(23,24)22-13-5-3-4-6-19(22)17-9-11-18(21)12-10-17/h7-12,14,19H,3-6,13H2,1-2H3/t19-/m0/s1
InChIKeyZMFIHZSVXBUYFW-IBGZPJMESA-N
XLogP5.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.94
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 50747098
(2S)-2-(4-methylphenyl)-1-(2,4,5-trimethylphenyl)sulfonylpiperidine
CID 92502946
1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane
CID 53096178
2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine
CID 63397489
(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95078859
(2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95079257
1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 55556292
(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 40516561
(2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane
CID 95079108
4-[2-(4-chlorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 53096247
(2S)-2-(4-chlorophenyl)-1-methylsulfonylpyrrolidine
CID 51694759
2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096219

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane (CID 95079074) is (2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane is Cc1ccc(C)c(S(=O)(=O)N2CCCCC[C@H]2c2ccc(Cl)cc2)c1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane?
The InChIKey is ZMFIHZSVXBUYFW-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24ClNO2S/c1-15-7-8-16(2)20(14-15)25(23,24)22-13-5-3-4-6-19(22)17-9-11-18(21)12-10-17/h7-12,14,19H,3-6,13H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane?
(2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane has a molecular weight of 377.94 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane is sourced from PubChem (CID 95079074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).