N-(4-fluoro-2-methylbutan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide

C13H17F4NO2S — CID 90164891

IUPACN-(4-fluoro-2-methylbutan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)CCF)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NO2S/c1-9-4-5-11(10(8-9)13(15,16)17)21(19,20)18-12(2,3)6-7-14/h4-5,8,18H,6-7H2,1-3H3
InChIKeyCJKCBWVVRLIJOI-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.43
Rot. Bonds5

About N-(4-fluoro-2-methylbutan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide

N-(4-fluoro-2-methylbutan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 90164891) has the molecular formula C13H17F4NO2S and a molecular weight of 327.34 g/mol. Its IUPAC name is N-(4-fluoro-2-methylbutan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-fluoro-2-methylbutan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide
PubChem CID90164891
Molecular FormulaC13H17F4NO2S
Molecular Weight327.34 g/mol
Exact Mass327.09
IUPAC NameN-(4-fluoro-2-methylbutan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)CCF)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NO2S/c1-9-4-5-11(10(8-9)13(15,16)17)21(19,20)18-12(2,3)6-7-14/h4-5,8,18H,6-7H2,1-3H3
InChIKeyCJKCBWVVRLIJOI-UHFFFAOYSA-N
XLogP3.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylbutan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(4-fluoro-2-methylbutan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide (CID 90164891) is N-(4-fluoro-2-methylbutan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-fluoro-2-methylbutan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(4-fluoro-2-methylbutan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(C)CCF)c(C(F)(F)F)c1.
What is the InChIKey of N-(4-fluoro-2-methylbutan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CJKCBWVVRLIJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO2S/c1-9-4-5-11(10(8-9)13(15,16)17)21(19,20)18-12(2,3)6-7-14/h4-5,8,18H,6-7H2,1-3H3.
What are the key properties of N-(4-fluoro-2-methylbutan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide?
N-(4-fluoro-2-methylbutan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 327.34 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methylbutan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90164891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).