1-(4-sulfamoylphenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzo[g]indazole-3-carboxamide

C25H18F3N5O5S2 — CID 10145114

IUPAC1-(4-sulfamoylphenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1ccc1ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C25H18F3N5O5S2/c26-25(27,28)15-2-1-3-19(12-15)40(37,38)32-16-6-4-14-5-11-20-22(24(29)34)31-33(23(20)21(14)13-16)17-7-9-18(10-8-17)39(30,35)36/h1-13,32H,(H2,29,34)(H2,30,35,36)
InChIKeyPLIKKMXVSLCITH-UHFFFAOYSA-N
MW589.58 g/mol
LogP3.74
Rot. Bonds6

About 1-(4-sulfamoylphenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzo[g]indazole-3-carboxamide

1-(4-sulfamoylphenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzo[g]indazole-3-carboxamide (PubChem CID 10145114) has the molecular formula C25H18F3N5O5S2 and a molecular weight of 589.58 g/mol. Its IUPAC name is 1-(4-sulfamoylphenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-sulfamoylphenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzo[g]indazole-3-carboxamide
PubChem CID10145114
Molecular FormulaC25H18F3N5O5S2
Molecular Weight589.58 g/mol
Exact Mass589.07
IUPAC Name1-(4-sulfamoylphenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1ccc1ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C25H18F3N5O5S2/c26-25(27,28)15-2-1-3-19(12-15)40(37,38)32-16-6-4-14-5-11-20-22(24(29)34)31-33(23(20)21(14)13-16)17-7-9-18(10-8-17)39(30,35)36/h1-13,32H,(H2,29,34)(H2,30,35,36)
InChIKeyPLIKKMXVSLCITH-UHFFFAOYSA-N
XLogP3.74
TPSA167.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.58
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-Aminomethyl-naphthalen-2-yl)-5-methyl-2H-pyrazole-3-carboxylic acid (2''-sulfamoyl-biphenyl-4-yl)-amide
CID 9871029
2-(3-Carbamoyl-naphthalen-2-yl)-5-methyl-2H-pyrazole-3-carboxylic acid (2''-sulfamoyl-biphenyl-4-yl)-amide
CID 21366513
N-(2'-Sulfamoyl-4-biphenylyl)-1-(3-fluoro-2-naphthyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 21366566
2-(3-carbamimidoylnaphthalen-2-yl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 44290033
8-[(2-Methoxyacetyl)amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10095529
8-(Ethylcarbamoylamino)-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10115095
8-(Ethylsulfonylamino)-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10116394
8-[(4-Phenylphenyl)sulfonylamino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10121438
8-(Pentanoylamino)-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10139903
8-(Propan-2-ylsulfonylamino)-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10141150
1-(4-Sulfamoylphenyl)-8-(2,2,2-trifluoroethylsulfonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10143136
1-(4-Fluorophenyl)-8-(methanesulfonamido)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10157806

Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfamoylphenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(4-sulfamoylphenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzo[g]indazole-3-carboxamide (CID 10145114) is 1-(4-sulfamoylphenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(4-sulfamoylphenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(4-sulfamoylphenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1ccc1ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of 1-(4-sulfamoylphenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzo[g]indazole-3-carboxamide?
The InChIKey is PLIKKMXVSLCITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O5S2/c26-25(27,28)15-2-1-3-19(12-15)40(37,38)32-16-6-4-14-5-11-20-22(24(29)34)31-33(23(20)21(14)13-16)17-7-9-18(10-8-17)39(30,35)36/h1-13,32H,(H2,29,34)(H2,30,35,36).
What are the key properties of 1-(4-sulfamoylphenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzo[g]indazole-3-carboxamide?
1-(4-sulfamoylphenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzo[g]indazole-3-carboxamide has a molecular weight of 589.58 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfamoylphenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10145114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).