2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane

C15H22ClNO2S — CID 116639743

IUPAC2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2CCl)c(C)c1
InChIInChI=1S/C15H22ClNO2S/c1-12-7-8-15(13(2)10-12)20(18,19)17-9-5-3-4-6-14(17)11-16/h7-8,10,14H,3-6,9,11H2,1-2H3
InChIKeyQGRIPWGMKFQOSF-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.48
Rot. Bonds3

About 2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane

2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane (PubChem CID 116639743) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane
PubChem CID116639743
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2CCl)c(C)c1
InChIInChI=1S/C15H22ClNO2S/c1-12-7-8-15(13(2)10-12)20(18,19)17-9-5-3-4-6-14(17)11-16/h7-8,10,14H,3-6,9,11H2,1-2H3
InChIKeyQGRIPWGMKFQOSF-UHFFFAOYSA-N
XLogP3.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroethyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine
CID 63397490
1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-2-yl]-N-methylmethanamine
CID 63250454
2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane
CID 116639765
2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine
CID 63397489
1-[1-(2,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546130
2-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]ethanol
CID 60958145
2-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]ethanol
CID 60956507
2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane
CID 116639751
[1-[4-(aminomethyl)-2-methylphenyl]sulfonylpiperidin-2-yl]methanol
CID 106996722
1-(2-bromophenyl)sulfonyl-2-(chloromethyl)piperidine
CID 63396570
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-(chloromethyl)piperidine
CID 79989386
[2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 119467160

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane?
The IUPAC name of 2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane (CID 116639743) is 2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane.
What is the SMILES notation for 2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane?
The canonical SMILES for 2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane is Cc1ccc(S(=O)(=O)N2CCCCCC2CCl)c(C)c1.
What is the InChIKey of 2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane?
The InChIKey is QGRIPWGMKFQOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-12-7-8-15(13(2)10-12)20(18,19)17-9-5-3-4-6-14(17)11-16/h7-8,10,14H,3-6,9,11H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane?
2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane has a molecular weight of 315.87 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane is sourced from PubChem (CID 116639743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).