1-(4-sulfamoylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid

C19H12F3N3O4S — CID 21467459

IUPAC1-(4-sulfamoylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3ccc4cc(C(=O)O)ccc4c32)cc1
InChIInChI=1S/C19H12F3N3O4S/c20-19(21,22)17-15-8-1-10-9-11(18(26)27)2-7-14(10)16(15)25(24-17)12-3-5-13(6-4-12)30(23,28)29/h1-9H,(H,26,27)(H2,23,28,29)
InChIKeyGPRWKLBRPUYQDM-UHFFFAOYSA-N
MW435.38 g/mol
LogP3.54
Rot. Bonds3

About 1-(4-sulfamoylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid

1-(4-sulfamoylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid (PubChem CID 21467459) has the molecular formula C19H12F3N3O4S and a molecular weight of 435.38 g/mol. Its IUPAC name is 1-(4-sulfamoylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid.

Molecular Properties

Compound Name1-(4-sulfamoylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid
PubChem CID21467459
Molecular FormulaC19H12F3N3O4S
Molecular Weight435.38 g/mol
Exact Mass435.05
IUPAC Name1-(4-sulfamoylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3ccc4cc(C(=O)O)ccc4c32)cc1
InChIInChI=1S/C19H12F3N3O4S/c20-19(21,22)17-15-8-1-10-9-11(18(26)27)2-7-14(10)16(15)25(24-17)12-3-5-13(6-4-12)30(23,28)29/h1-9H,(H,26,27)(H2,23,28,29)
InChIKeyGPRWKLBRPUYQDM-UHFFFAOYSA-N
XLogP3.54
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-(4-(Aminosulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)benzoic acid
CID 10047220
4-[1-(4-Methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid
CID 127052429
4-[1-[2-(Trifluoromethyl)phenyl]sulfonylindazol-3-yl]benzoic acid
CID 60162810
4-[5-(3,5-Di-tert-butylphenyl)-1-[4-(dimethylsulfamoyl)phenyl]pyrazol-3-yl]benzoic Acid
CID 89543344
4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl](11C)benzoic acid
CID 56673329
4-[5-Difluoromethyl-2-(4-sulfamoyl-phenyl)-2H-pyrazol-3-yl]-benzoic acid
CID 10668272
1-(4-Sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 155539795
2-Sulfamoyl-5-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid
CID 91418560
1-(4-Methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid
CID 21467496
3-(Difluoromethyl)-1-(4-sulfamoylphenyl)benzo[g]indazole-7-carboxylic acid
CID 21467498
4-[7-(Hydroxymethyl)-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide
CID 21467502
[1-(4-Methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazol-7-yl]methanol
CID 21467520

Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfamoylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid?
The IUPAC name of 1-(4-sulfamoylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid (CID 21467459) is 1-(4-sulfamoylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid.
What is the SMILES notation for 1-(4-sulfamoylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid?
The canonical SMILES for 1-(4-sulfamoylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3ccc4cc(C(=O)O)ccc4c32)cc1.
What is the InChIKey of 1-(4-sulfamoylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid?
The InChIKey is GPRWKLBRPUYQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O4S/c20-19(21,22)17-15-8-1-10-9-11(18(26)27)2-7-14(10)16(15)25(24-17)12-3-5-13(6-4-12)30(23,28)29/h1-9H,(H,26,27)(H2,23,28,29).
What are the key properties of 1-(4-sulfamoylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid?
1-(4-sulfamoylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid has a molecular weight of 435.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfamoylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid is sourced from PubChem (CID 21467459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).