1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane

C15H22FNO2S — CID 107327191

IUPAC1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N1CCCCCC1C
InChIInChI=1S/C15H22FNO2S/c1-11-9-14(16)10-12(2)15(11)20(18,19)17-8-6-4-5-7-13(17)3/h9-10,13H,4-8H2,1-3H3
InChIKeyUEHCGBFBDHEKNQ-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.40
Rot. Bonds2

About 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane

1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane (PubChem CID 107327191) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane.

Molecular Properties

Compound Name1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane
PubChem CID107327191
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC Name1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N1CCCCCC1C
InChIInChI=1S/C15H22FNO2S/c1-11-9-14(16)10-12(2)15(11)20(18,19)17-8-6-4-5-7-13(17)3/h9-10,13H,4-8H2,1-3H3
InChIKeyUEHCGBFBDHEKNQ-UHFFFAOYSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpiperidine
CID 54917710
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine
CID 107327702
1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpyrrolidine
CID 110728257
4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylmorpholine
CID 107326726
[(2S)-1-(4-fluoro-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107328232
[1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 107328297
3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 107327086
1-(3,4-difluorophenyl)sulfonyl-2-methylpiperidine
CID 3701058
4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 107327036
[1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 107327561
4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid
CID 102919549
1-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propan-2-ol
CID 107328244

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane?
The IUPAC name of 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane (CID 107327191) is 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane.
What is the SMILES notation for 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane?
The canonical SMILES for 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane is Cc1cc(F)cc(C)c1S(=O)(=O)N1CCCCCC1C.
What is the InChIKey of 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane?
The InChIKey is UEHCGBFBDHEKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-11-9-14(16)10-12(2)15(11)20(18,19)17-8-6-4-5-7-13(17)3/h9-10,13H,4-8H2,1-3H3.
What are the key properties of 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane?
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane has a molecular weight of 299.41 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane is sourced from PubChem (CID 107327191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).