4-[(2-hydroxy-3,3-dimethylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide

C13H19F3N2O3S — CID 133339413

IUPAC4-[(2-hydroxy-3,3-dimethylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)C(O)CNc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C13H19F3N2O3S/c1-12(2,3)11(19)7-18-8-4-5-10(22(17,20)21)9(6-8)13(14,15)16/h4-6,11,18-19H,7H2,1-3H3,(H2,17,20,21)
InChIKeyMUDKTSIDWMBVEJ-UHFFFAOYSA-N
MW340.37 g/mol
LogP2.17
Rot. Bonds4

About 4-[(2-hydroxy-3,3-dimethylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide

4-[(2-hydroxy-3,3-dimethylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 133339413) has the molecular formula C13H19F3N2O3S and a molecular weight of 340.37 g/mol. Its IUPAC name is 4-[(2-hydroxy-3,3-dimethylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-hydroxy-3,3-dimethylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID133339413
Molecular FormulaC13H19F3N2O3S
Molecular Weight340.37 g/mol
Exact Mass340.11
IUPAC Name4-[(2-hydroxy-3,3-dimethylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)C(O)CNc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C13H19F3N2O3S/c1-12(2,3)11(19)7-18-8-4-5-10(22(17,20)21)9(6-8)13(14,15)16/h4-6,11,18-19H,7H2,1-3H3,(H2,17,20,21)
InChIKeyMUDKTSIDWMBVEJ-UHFFFAOYSA-N
XLogP2.17
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3,3-dimethylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[(2-hydroxy-3,3-dimethylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide (CID 133339413) is 4-[(2-hydroxy-3,3-dimethylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-hydroxy-3,3-dimethylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[(2-hydroxy-3,3-dimethylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide is CC(C)(C)C(O)CNc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2-hydroxy-3,3-dimethylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MUDKTSIDWMBVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3S/c1-12(2,3)11(19)7-18-8-4-5-10(22(17,20)21)9(6-8)13(14,15)16/h4-6,11,18-19H,7H2,1-3H3,(H2,17,20,21).
What are the key properties of 4-[(2-hydroxy-3,3-dimethylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide?
4-[(2-hydroxy-3,3-dimethylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 340.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3,3-dimethylbutyl)amino]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 133339413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).