3-(hydroxymethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide

C15H16F3N3O3S — CID 59531753

IUPAC3-(hydroxymethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)c(CO)c1
InChIInChI=1S/C15H16F3N3O3S/c16-15(17,18)14-11-3-1-2-4-13(11)21(20-14)12-6-5-10(25(19,23)24)7-9(12)8-22/h5-7,22H,1-4,8H2,(H2,19,23,24)
InChIKeyKVOHUMGZEFJPIE-UHFFFAOYSA-N
MW375.37 g/mol
LogP1.91
Rot. Bonds3

About 3-(hydroxymethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide

3-(hydroxymethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide (PubChem CID 59531753) has the molecular formula C15H16F3N3O3S and a molecular weight of 375.37 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide
PubChem CID59531753
Molecular FormulaC15H16F3N3O3S
Molecular Weight375.37 g/mol
Exact Mass375.09
IUPAC Name3-(hydroxymethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)c(CO)c1
InChIInChI=1S/C15H16F3N3O3S/c16-15(17,18)14-11-3-1-2-4-13(11)21(20-14)12-6-5-10(25(19,23)24)7-9(12)8-22/h5-7,22H,1-4,8H2,(H2,19,23,24)
InChIKeyKVOHUMGZEFJPIE-UHFFFAOYSA-N
XLogP1.91
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide?
The IUPAC name of 3-(hydroxymethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide (CID 59531753) is 3-(hydroxymethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-(hydroxymethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide?
The canonical SMILES for 3-(hydroxymethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)c(CO)c1.
What is the InChIKey of 3-(hydroxymethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide?
The InChIKey is KVOHUMGZEFJPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3S/c16-15(17,18)14-11-3-1-2-4-13(11)21(20-14)12-6-5-10(25(19,23)24)7-9(12)8-22/h5-7,22H,1-4,8H2,(H2,19,23,24).
What are the key properties of 3-(hydroxymethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide?
3-(hydroxymethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide has a molecular weight of 375.37 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 59531753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).