1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane

C20H23Cl2NO3S — CID 121147273

IUPAC1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCN(S(=O)(=O)c3cc(C)c(Cl)cc3Cl)C2)cc1
InChIInChI=1S/C20H23Cl2NO3S/c1-14-11-20(19(22)12-18(14)21)27(24,25)23-10-4-3-5-16(13-23)15-6-8-17(26-2)9-7-15/h6-9,11-12,16H,3-5,10,13H2,1-2H3
InChIKeyQNLZIHWSESAQBT-UHFFFAOYSA-N
MW428.38 g/mol
LogP5.27
Rot. Bonds4

About 1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane

1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane (PubChem CID 121147273) has the molecular formula C20H23Cl2NO3S and a molecular weight of 428.38 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane.

Molecular Properties

Compound Name1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
PubChem CID121147273
Molecular FormulaC20H23Cl2NO3S
Molecular Weight428.38 g/mol
Exact Mass427.08
IUPAC Name1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCN(S(=O)(=O)c3cc(C)c(Cl)cc3Cl)C2)cc1
InChIInChI=1S/C20H23Cl2NO3S/c1-14-11-20(19(22)12-18(14)21)27(24,25)23-10-4-3-5-16(13-23)15-6-8-17(26-2)9-7-15/h6-9,11-12,16H,3-5,10,13H2,1-2H3
InChIKeyQNLZIHWSESAQBT-UHFFFAOYSA-N
XLogP5.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.38
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147234
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084274
1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147289
1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147259
(3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 99876889
3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane
CID 121146863
1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147281
3-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine
CID 75932086
1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane
CID 121146270
1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane
CID 121146241
3-(4-methoxyphenyl)-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpyrrolidine
CID 121084286
(3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane
CID 100713738

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
The IUPAC name of 1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane (CID 121147273) is 1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane.
What is the SMILES notation for 1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
The canonical SMILES for 1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane is COc1ccc(C2CCCCN(S(=O)(=O)c3cc(C)c(Cl)cc3Cl)C2)cc1.
What is the InChIKey of 1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
The InChIKey is QNLZIHWSESAQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2NO3S/c1-14-11-20(19(22)12-18(14)21)27(24,25)23-10-4-3-5-16(13-23)15-6-8-17(26-2)9-7-15/h6-9,11-12,16H,3-5,10,13H2,1-2H3.
What are the key properties of 1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane has a molecular weight of 428.38 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane is sourced from PubChem (CID 121147273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).