4-[methyl(2-methylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide

C13H19F3N2O2S — CID 133339171

IUPAC4-[methyl(2-methylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide
SMILESCCC(C)CN(C)c1ccc(S(N)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C13H19F3N2O2S/c1-4-9(2)8-18(3)10-5-6-12(21(17,19)20)11(7-10)13(14,15)16/h5-7,9H,4,8H2,1-3H3,(H2,17,19,20)
InChIKeyNCTNWBFNMYHPHZ-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.84
Rot. Bonds5

About 4-[methyl(2-methylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide

4-[methyl(2-methylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 133339171) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 4-[methyl(2-methylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[methyl(2-methylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID133339171
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC Name4-[methyl(2-methylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide
SMILESCCC(C)CN(C)c1ccc(S(N)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C13H19F3N2O2S/c1-4-9(2)8-18(3)10-5-6-12(21(17,19)20)11(7-10)13(14,15)16/h5-7,9H,4,8H2,1-3H3,(H2,17,19,20)
InChIKeyNCTNWBFNMYHPHZ-UHFFFAOYSA-N
XLogP2.84
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2-methylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[methyl(2-methylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide (CID 133339171) is 4-[methyl(2-methylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[methyl(2-methylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[methyl(2-methylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide is CCC(C)CN(C)c1ccc(S(N)(=O)=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[methyl(2-methylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NCTNWBFNMYHPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-4-9(2)8-18(3)10-5-6-12(21(17,19)20)11(7-10)13(14,15)16/h5-7,9H,4,8H2,1-3H3,(H2,17,19,20).
What are the key properties of 4-[methyl(2-methylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide?
4-[methyl(2-methylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 324.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-methylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 133339171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).