1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane

C20H24ClNO3S — CID 53096226

IUPAC1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C20H24ClNO3S/c1-15-7-9-16(10-8-15)19-6-4-3-5-13-22(19)26(23,24)17-11-12-20(25-2)18(21)14-17/h7-12,14,19H,3-6,13H2,1-2H3
InChIKeyNODOFZKIWWLQOC-UHFFFAOYSA-N
MW393.94 g/mol
LogP4.96
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane

1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane (PubChem CID 53096226) has the molecular formula C20H24ClNO3S and a molecular weight of 393.94 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane
PubChem CID53096226
Molecular FormulaC20H24ClNO3S
Molecular Weight393.94 g/mol
Exact Mass393.12
IUPAC Name1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C20H24ClNO3S/c1-15-7-9-16(10-8-15)19-6-4-3-5-13-22(19)26(23,24)17-11-12-20(25-2)18(21)14-17/h7-12,14,19H,3-6,13H2,1-2H3
InChIKeyNODOFZKIWWLQOC-UHFFFAOYSA-N
XLogP4.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane
CID 95079108
2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096219
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
(2R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(furan-2-yl)pyrrolidine
CID 51550831
1-(3-chloro-4-methoxyphenyl)sulfonyl-2-propan-2-ylpyrrolidine
CID 47411048
(2S)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500797
2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylazepane
CID 53096111
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95079122
(2S)-2-(4-methylphenyl)-1-(2,4,5-trimethylphenyl)sulfonylpiperidine
CID 92502946
1-(3-chlorophenyl)sulfonyl-2-(3,4-dimethoxyphenyl)pyrrolidine
CID 18146774
4-(3-chloro-4-methoxyphenyl)sulfonyl-5-methyl-2-(4-methylphenyl)morpholine
CID 110369532
5-[1-(3-chloro-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-3-ethyl-1,2-oxazole
CID 46366395

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane (CID 53096226) is 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane is COc1ccc(S(=O)(=O)N2CCCCCC2c2ccc(C)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane?
The InChIKey is NODOFZKIWWLQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO3S/c1-15-7-9-16(10-8-15)19-6-4-3-5-13-22(19)26(23,24)17-11-12-20(25-2)18(21)14-17/h7-12,14,19H,3-6,13H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane?
1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane has a molecular weight of 393.94 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane is sourced from PubChem (CID 53096226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).