1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane

C15H23NO3S — CID 6472720

IUPAC1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)c(C)c1C
InChIInChI=1S/C15H23NO3S/c1-12-13(2)15(9-8-14(12)19-3)20(17,18)16-10-6-4-5-7-11-16/h8-9H,4-7,10-11H2,1-3H3
InChIKeyCGVSTXCHBZCHCQ-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.88
Rot. Bonds3

About 1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane

1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane (PubChem CID 6472720) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane
PubChem CID6472720
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)c(C)c1C
InChIInChI=1S/C15H23NO3S/c1-12-13(2)15(9-8-14(12)19-3)20(17,18)16-10-6-4-5-7-11-16/h8-9H,4-7,10-11H2,1-3H3
InChIKeyCGVSTXCHBZCHCQ-UHFFFAOYSA-N
XLogP2.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 100506208
2-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine
CID 50945939
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
4-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 3154510
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
CID 849991
1-(3-chlorophenyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine
CID 34117775
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464
4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 110758691
1-(2,4-dimethoxy-3-methylphenyl)sulfonyl-4-ethylpiperazine
CID 110758690
1-(5-tert-butyl-2-methoxyphenyl)sulfonylpyrrolidine
CID 935087
1-(2-methoxy-4-nitrosophenyl)sulfonylpiperidine
CID 88572074

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane?
The IUPAC name of 1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane (CID 6472720) is 1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane.
What is the SMILES notation for 1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane?
The canonical SMILES for 1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane is COc1ccc(S(=O)(=O)N2CCCCCC2)c(C)c1C.
What is the InChIKey of 1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane?
The InChIKey is CGVSTXCHBZCHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-12-13(2)15(9-8-14(12)19-3)20(17,18)16-10-6-4-5-7-11-16/h8-9H,4-7,10-11H2,1-3H3.
What are the key properties of 1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane?
1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane has a molecular weight of 297.42 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane is sourced from PubChem (CID 6472720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).