2-(5,5,5-trifluoro-4-methoxy-2-methylpentan-2-yl)benzenesulfonamide

C13H18F3NO3S — CID 163976378

IUPAC2-(5,5,5-trifluoro-4-methoxy-2-methylpentan-2-yl)benzenesulfonamide
SMILESCOC(CC(C)(C)c1ccccc1S(N)(=O)=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-12(2,8-11(20-3)13(14,15)16)9-6-4-5-7-10(9)21(17,18)19/h4-7,11H,8H2,1-3H3,(H2,17,18,19)
InChIKeySUMUPDZCCZXSQT-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.58
Rot. Bonds5

About 2-(5,5,5-trifluoro-4-methoxy-2-methylpentan-2-yl)benzenesulfonamide

2-(5,5,5-trifluoro-4-methoxy-2-methylpentan-2-yl)benzenesulfonamide (PubChem CID 163976378) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-(5,5,5-trifluoro-4-methoxy-2-methylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(5,5,5-trifluoro-4-methoxy-2-methylpentan-2-yl)benzenesulfonamide
PubChem CID163976378
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name2-(5,5,5-trifluoro-4-methoxy-2-methylpentan-2-yl)benzenesulfonamide
SMILESCOC(CC(C)(C)c1ccccc1S(N)(=O)=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-12(2,8-11(20-3)13(14,15)16)9-6-4-5-7-10(9)21(17,18)19/h4-7,11H,8H2,1-3H3,(H2,17,18,19)
InChIKeySUMUPDZCCZXSQT-UHFFFAOYSA-N
XLogP2.58
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-Trifluorooctan-2-yl 4-methylbenzenesulfonate
CID 17807180
2-[3-(Tert-butyldimethylsilanyloxy)-4,4,4-trifluoro-1,1-dimethylbutyl]benzenesulfonamide
CID 58026154
2-(1,1,3-Trifluoro-2-methylpropan-2-yl)benzenesulfonamide
CID 66737331
2-(1,1,1-Trifluoro-2-methylpropan-2-yl)benzenesulfonamide
CID 66976625
3-(Oxan-4-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 69116258
2-(Oxolan-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 69222101
2-(1,1,3-Trifluoro-3-hydroxypropan-2-yl)benzenesulfonamide
CID 118472275
2-[1,1,5-Trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide
CID 135282558
4-[2-(3-Fluoro-4-methoxycyclohexyl)cyclopenten-1-yl]benzenesulfonamide
CID 142860728
4-Fluoro-2-(2-methoxyethyl)benzenesulfonamide
CID 152274813
2-[3-Hydroxy-3-(trifluoromethyl)cyclobutyl]benzenesulfonamide
CID 153410013
4-Fluoro-2-[5-(hydroxymethyl)nonan-5-yl]benzenesulfonamide
CID 154194836

Frequently Asked Questions

What is the IUPAC name of 2-(5,5,5-trifluoro-4-methoxy-2-methylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 2-(5,5,5-trifluoro-4-methoxy-2-methylpentan-2-yl)benzenesulfonamide (CID 163976378) is 2-(5,5,5-trifluoro-4-methoxy-2-methylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-(5,5,5-trifluoro-4-methoxy-2-methylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-(5,5,5-trifluoro-4-methoxy-2-methylpentan-2-yl)benzenesulfonamide is COC(CC(C)(C)c1ccccc1S(N)(=O)=O)C(F)(F)F.
What is the InChIKey of 2-(5,5,5-trifluoro-4-methoxy-2-methylpentan-2-yl)benzenesulfonamide?
The InChIKey is SUMUPDZCCZXSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-12(2,8-11(20-3)13(14,15)16)9-6-4-5-7-10(9)21(17,18)19/h4-7,11H,8H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-(5,5,5-trifluoro-4-methoxy-2-methylpentan-2-yl)benzenesulfonamide?
2-(5,5,5-trifluoro-4-methoxy-2-methylpentan-2-yl)benzenesulfonamide has a molecular weight of 325.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5,5-trifluoro-4-methoxy-2-methylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 163976378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).