N-benzyl-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide

C20H20F3N3O3S — CID 75453078

IUPACN-benzyl-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)N(Cc2ccccc2)CC(O)c2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C20H20F3N3O3S/c1-25-13-16(11-24-25)30(28,29)26(12-15-7-3-2-4-8-15)14-19(27)17-9-5-6-10-18(17)20(21,22)23/h2-11,13,19,27H,12,14H2,1H3
InChIKeyJTTUBYAHYLCWJT-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.36
Rot. Bonds7

About N-benzyl-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide

N-benzyl-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 75453078) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is N-benzyl-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID75453078
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC NameN-benzyl-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)N(Cc2ccccc2)CC(O)c2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C20H20F3N3O3S/c1-25-13-16(11-24-25)30(28,29)26(12-15-7-3-2-4-8-15)14-19(27)17-9-5-6-10-18(17)20(21,22)23/h2-11,13,19,27H,12,14H2,1H3
InChIKeyJTTUBYAHYLCWJT-UHFFFAOYSA-N
XLogP3.36
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-benzyl-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide (CID 75453078) is N-benzyl-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-benzyl-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-benzyl-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)N(Cc2ccccc2)CC(O)c2ccccc2C(F)(F)F)cn1.
What is the InChIKey of N-benzyl-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is JTTUBYAHYLCWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-25-13-16(11-24-25)30(28,29)26(12-15-7-3-2-4-8-15)14-19(27)17-9-5-6-10-18(17)20(21,22)23/h2-11,13,19,27H,12,14H2,1H3.
What are the key properties of N-benzyl-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide?
N-benzyl-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 439.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 75453078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).