N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide

C15H12F9N3O3S — CID 72722947

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)N(CC(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)n1
InChIInChI=1S/C15H12F9N3O3S/c1-26-7-6-11(25-26)31(29,30)27(8-12(16,17)18)10-4-2-9(3-5-10)13(28,14(19,20)21)15(22,23)24/h2-7,28H,8H2,1H3
InChIKeyUMJPVYQCPWNHLC-UHFFFAOYSA-N
MW485.33 g/mol
LogP3.49
Rot. Bonds5

About N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide (PubChem CID 72722947) has the molecular formula C15H12F9N3O3S and a molecular weight of 485.33 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide
PubChem CID72722947
Molecular FormulaC15H12F9N3O3S
Molecular Weight485.33 g/mol
Exact Mass485.05
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)N(CC(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)n1
InChIInChI=1S/C15H12F9N3O3S/c1-26-7-6-11(25-26)31(29,30)27(8-12(16,17)18)10-4-2-9(3-5-10)13(28,14(19,20)21)15(22,23)24/h2-7,28H,8H2,1H3
InChIKeyUMJPVYQCPWNHLC-UHFFFAOYSA-N
XLogP3.49
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide (CID 72722947) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide is Cn1ccc(S(=O)(=O)N(CC(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)n1.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide?
The InChIKey is UMJPVYQCPWNHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F9N3O3S/c1-26-7-6-11(25-26)31(29,30)27(8-12(16,17)18)10-4-2-9(3-5-10)13(28,14(19,20)21)15(22,23)24/h2-7,28H,8H2,1H3.
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide has a molecular weight of 485.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide is sourced from PubChem (CID 72722947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).