4-[7-(hydroxymethyl)-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide

C19H14F3N3O3S — CID 21467502

IUPAC4-[7-(hydroxymethyl)-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3ccc4cc(CO)ccc4c32)cc1
InChIInChI=1S/C19H14F3N3O3S/c20-19(21,22)18-16-8-2-12-9-11(10-26)1-7-15(12)17(16)25(24-18)13-3-5-14(6-4-13)29(23,27)28/h1-9,26H,10H2,(H2,23,27,28)
InChIKeyXWWJVYKOXMTKAC-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.34
Rot. Bonds3

About 4-[7-(hydroxymethyl)-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide

4-[7-(hydroxymethyl)-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide (PubChem CID 21467502) has the molecular formula C19H14F3N3O3S and a molecular weight of 421.40 g/mol. Its IUPAC name is 4-[7-(hydroxymethyl)-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[7-(hydroxymethyl)-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide
PubChem CID21467502
Molecular FormulaC19H14F3N3O3S
Molecular Weight421.40 g/mol
Exact Mass421.07
IUPAC Name4-[7-(hydroxymethyl)-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3ccc4cc(CO)ccc4c32)cc1
InChIInChI=1S/C19H14F3N3O3S/c20-19(21,22)18-16-8-2-12-9-11(10-26)1-7-15(12)17(16)25(24-18)13-3-5-14(6-4-13)29(23,27)28/h1-9,26H,10H2,(H2,23,27,28)
InChIKeyXWWJVYKOXMTKAC-UHFFFAOYSA-N
XLogP3.34
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(hydroxymethyl)-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[7-(hydroxymethyl)-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide (CID 21467502) is 4-[7-(hydroxymethyl)-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[7-(hydroxymethyl)-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[7-(hydroxymethyl)-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3ccc4cc(CO)ccc4c32)cc1.
What is the InChIKey of 4-[7-(hydroxymethyl)-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide?
The InChIKey is XWWJVYKOXMTKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3S/c20-19(21,22)18-16-8-2-12-9-11(10-26)1-7-15(12)17(16)25(24-18)13-3-5-14(6-4-13)29(23,27)28/h1-9,26H,10H2,(H2,23,27,28).
What are the key properties of 4-[7-(hydroxymethyl)-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide?
4-[7-(hydroxymethyl)-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide has a molecular weight of 421.40 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(hydroxymethyl)-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 21467502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).