1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane

C19H22ClNO3S — CID 121146270

IUPAC1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C19H22ClNO3S/c1-24-18-11-10-17(20)13-19(18)25(22,23)21-12-6-5-9-16(14-21)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,16H,5-6,9,12,14H2,1H3
InChIKeyXWGYFULUJRNJQO-UHFFFAOYSA-N
MW379.91 g/mol
LogP4.31
Rot. Bonds4

About 1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane

1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane (PubChem CID 121146270) has the molecular formula C19H22ClNO3S and a molecular weight of 379.91 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane
PubChem CID121146270
Molecular FormulaC19H22ClNO3S
Molecular Weight379.91 g/mol
Exact Mass379.10
IUPAC Name1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C19H22ClNO3S/c1-24-18-11-10-17(20)13-19(18)25(22,23)21-12-6-5-9-16(14-21)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,16H,5-6,9,12,14H2,1H3
InChIKeyXWGYFULUJRNJQO-UHFFFAOYSA-N
XLogP4.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane
CID 121146241
1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147234
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane
CID 90608635
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-phenylpiperidine-3-carboxamide
CID 2986070
(2R)-4-(5-chloro-2-methoxyphenyl)sulfonyl-2-phenylmorpholine
CID 42109148
1-(2,5-dichlorophenyl)sulfonyl-3-phenylpyrrolidine
CID 2859681
[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 6458860
4-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 1106586
(3R)-3-tert-butylsulfonyl-1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidine
CID 97427292
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 2990214
(3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide
CID 28550561

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane (CID 121146270) is 1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane is COc1ccc(Cl)cc1S(=O)(=O)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane?
The InChIKey is XWGYFULUJRNJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3S/c1-24-18-11-10-17(20)13-19(18)25(22,23)21-12-6-5-9-16(14-21)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,16H,5-6,9,12,14H2,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane?
1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane has a molecular weight of 379.91 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane is sourced from PubChem (CID 121146270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).