N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(trifluoromethyl)benzenesulfonamide

C12H16F3NO3S2 — CID 71787222

IUPACN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCSCC(C)(O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO3S2/c1-11(17,8-20-2)7-16-21(18,19)10-5-3-4-9(6-10)12(13,14)15/h3-6,16-17H,7-8H2,1-2H3
InChIKeyBBEYJXLODQONOL-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.10
Rot. Bonds6

About N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(trifluoromethyl)benzenesulfonamide

N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 71787222) has the molecular formula C12H16F3NO3S2 and a molecular weight of 343.39 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID71787222
Molecular FormulaC12H16F3NO3S2
Molecular Weight343.39 g/mol
Exact Mass343.05
IUPAC NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCSCC(C)(O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO3S2/c1-11(17,8-20-2)7-16-21(18,19)10-5-3-4-9(6-10)12(13,14)15/h3-6,16-17H,7-8H2,1-2H3
InChIKeyBBEYJXLODQONOL-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(trifluoromethyl)benzenesulfonamide (CID 71787222) is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(trifluoromethyl)benzenesulfonamide is CSCC(C)(O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BBEYJXLODQONOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S2/c1-11(17,8-20-2)7-16-21(18,19)10-5-3-4-9(6-10)12(13,14)15/h3-6,16-17H,7-8H2,1-2H3.
What are the key properties of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(trifluoromethyl)benzenesulfonamide?
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 343.39 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71787222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).