N-(3,4-dimethylcyclohexyl)-2-fluoro-5-methylsulfonylaniline

C15H22FNO2S — CID 64734538

IUPACN-(3,4-dimethylcyclohexyl)-2-fluoro-5-methylsulfonylaniline
SMILESCC1CCC(Nc2cc(S(C)(=O)=O)ccc2F)CC1C
InChIInChI=1S/C15H22FNO2S/c1-10-4-5-12(8-11(10)2)17-15-9-13(20(3,18)19)6-7-14(15)16/h6-7,9-12,17H,4-5,8H2,1-3H3
InChIKeyAJEYEZSWTMSKNW-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.47
Rot. Bonds3

About N-(3,4-dimethylcyclohexyl)-2-fluoro-5-methylsulfonylaniline

N-(3,4-dimethylcyclohexyl)-2-fluoro-5-methylsulfonylaniline (PubChem CID 64734538) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is N-(3,4-dimethylcyclohexyl)-2-fluoro-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-(3,4-dimethylcyclohexyl)-2-fluoro-5-methylsulfonylaniline
PubChem CID64734538
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC NameN-(3,4-dimethylcyclohexyl)-2-fluoro-5-methylsulfonylaniline
SMILESCC1CCC(Nc2cc(S(C)(=O)=O)ccc2F)CC1C
InChIInChI=1S/C15H22FNO2S/c1-10-4-5-12(8-11(10)2)17-15-9-13(20(3,18)19)6-7-14(15)16/h6-7,9-12,17H,4-5,8H2,1-3H3
InChIKeyAJEYEZSWTMSKNW-UHFFFAOYSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylcyclohexyl)-2-fluoro-5-methylsulfonylaniline?
The IUPAC name of N-(3,4-dimethylcyclohexyl)-2-fluoro-5-methylsulfonylaniline (CID 64734538) is N-(3,4-dimethylcyclohexyl)-2-fluoro-5-methylsulfonylaniline.
What is the SMILES notation for N-(3,4-dimethylcyclohexyl)-2-fluoro-5-methylsulfonylaniline?
The canonical SMILES for N-(3,4-dimethylcyclohexyl)-2-fluoro-5-methylsulfonylaniline is CC1CCC(Nc2cc(S(C)(=O)=O)ccc2F)CC1C.
What is the InChIKey of N-(3,4-dimethylcyclohexyl)-2-fluoro-5-methylsulfonylaniline?
The InChIKey is AJEYEZSWTMSKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-10-4-5-12(8-11(10)2)17-15-9-13(20(3,18)19)6-7-14(15)16/h6-7,9-12,17H,4-5,8H2,1-3H3.
What are the key properties of N-(3,4-dimethylcyclohexyl)-2-fluoro-5-methylsulfonylaniline?
N-(3,4-dimethylcyclohexyl)-2-fluoro-5-methylsulfonylaniline has a molecular weight of 299.41 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylcyclohexyl)-2-fluoro-5-methylsulfonylaniline is sourced from PubChem (CID 64734538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).