3-(3,4-difluorophenyl)sulfonyl-N-methylcyclohexan-1-amine

C13H17F2NO2S — CID 64715064

IUPAC3-(3,4-difluorophenyl)sulfonyl-N-methylcyclohexan-1-amine
SMILESCNC1CCCC(S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H17F2NO2S/c1-16-9-3-2-4-10(7-9)19(17,18)11-5-6-12(14)13(15)8-11/h5-6,8-10,16H,2-4,7H2,1H3
InChIKeyWWJRYIYQWAYDLK-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.27
Rot. Bonds3

About 3-(3,4-difluorophenyl)sulfonyl-N-methylcyclohexan-1-amine

3-(3,4-difluorophenyl)sulfonyl-N-methylcyclohexan-1-amine (PubChem CID 64715064) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfonyl-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfonyl-N-methylcyclohexan-1-amine
PubChem CID64715064
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC Name3-(3,4-difluorophenyl)sulfonyl-N-methylcyclohexan-1-amine
SMILESCNC1CCCC(S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H17F2NO2S/c1-16-9-3-2-4-10(7-9)19(17,18)11-5-6-12(14)13(15)8-11/h5-6,8-10,16H,2-4,7H2,1H3
InChIKeyWWJRYIYQWAYDLK-UHFFFAOYSA-N
XLogP2.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfonyl-N-methylcyclohexan-1-amine?
The IUPAC name of 3-(3,4-difluorophenyl)sulfonyl-N-methylcyclohexan-1-amine (CID 64715064) is 3-(3,4-difluorophenyl)sulfonyl-N-methylcyclohexan-1-amine.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfonyl-N-methylcyclohexan-1-amine?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfonyl-N-methylcyclohexan-1-amine is CNC1CCCC(S(=O)(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfonyl-N-methylcyclohexan-1-amine?
The InChIKey is WWJRYIYQWAYDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-16-9-3-2-4-10(7-9)19(17,18)11-5-6-12(14)13(15)8-11/h5-6,8-10,16H,2-4,7H2,1H3.
What are the key properties of 3-(3,4-difluorophenyl)sulfonyl-N-methylcyclohexan-1-amine?
3-(3,4-difluorophenyl)sulfonyl-N-methylcyclohexan-1-amine has a molecular weight of 289.35 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfonyl-N-methylcyclohexan-1-amine is sourced from PubChem (CID 64715064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).