1-(4-sulfamoylphenyl)-8-(2,2,2-trifluoroethylsulfonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C20H18F3N5O5S2 — CID 10143136

IUPAC1-(4-sulfamoylphenyl)-8-(2,2,2-trifluoroethylsulfonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NS(=O)(=O)CC(F)(F)F)cc1-2
InChIInChI=1S/C20H18F3N5O5S2/c21-20(22,23)10-34(30,31)27-12-3-1-11-2-8-15-17(19(24)29)26-28(18(15)16(11)9-12)13-4-6-14(7-5-13)35(25,32)33/h1,3-7,9,27H,2,8,10H2,(H2,24,29)(H2,25,32,33)
InChIKeyCHAJYXZNMFDDQP-UHFFFAOYSA-N
MW529.52 g/mol
LogP1.69
Rot. Bonds6

About 1-(4-sulfamoylphenyl)-8-(2,2,2-trifluoroethylsulfonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide

1-(4-sulfamoylphenyl)-8-(2,2,2-trifluoroethylsulfonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10143136) has the molecular formula C20H18F3N5O5S2 and a molecular weight of 529.52 g/mol. Its IUPAC name is 1-(4-sulfamoylphenyl)-8-(2,2,2-trifluoroethylsulfonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-sulfamoylphenyl)-8-(2,2,2-trifluoroethylsulfonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID10143136
Molecular FormulaC20H18F3N5O5S2
Molecular Weight529.52 g/mol
Exact Mass529.07
IUPAC Name1-(4-sulfamoylphenyl)-8-(2,2,2-trifluoroethylsulfonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NS(=O)(=O)CC(F)(F)F)cc1-2
InChIInChI=1S/C20H18F3N5O5S2/c21-20(22,23)10-34(30,31)27-12-3-1-11-2-8-15-17(19(24)29)26-28(18(15)16(11)9-12)13-4-6-14(7-5-13)35(25,32)33/h1,3-7,9,27H,2,8,10H2,(H2,24,29)(H2,25,32,33)
InChIKeyCHAJYXZNMFDDQP-UHFFFAOYSA-N
XLogP1.69
TPSA167.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfamoylphenyl)-8-(2,2,2-trifluoroethylsulfonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(4-sulfamoylphenyl)-8-(2,2,2-trifluoroethylsulfonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10143136) is 1-(4-sulfamoylphenyl)-8-(2,2,2-trifluoroethylsulfonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(4-sulfamoylphenyl)-8-(2,2,2-trifluoroethylsulfonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(4-sulfamoylphenyl)-8-(2,2,2-trifluoroethylsulfonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NS(=O)(=O)CC(F)(F)F)cc1-2.
What is the InChIKey of 1-(4-sulfamoylphenyl)-8-(2,2,2-trifluoroethylsulfonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is CHAJYXZNMFDDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O5S2/c21-20(22,23)10-34(30,31)27-12-3-1-11-2-8-15-17(19(24)29)26-28(18(15)16(11)9-12)13-4-6-14(7-5-13)35(25,32)33/h1,3-7,9,27H,2,8,10H2,(H2,24,29)(H2,25,32,33).
What are the key properties of 1-(4-sulfamoylphenyl)-8-(2,2,2-trifluoroethylsulfonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(4-sulfamoylphenyl)-8-(2,2,2-trifluoroethylsulfonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 529.52 g/mol, XLogP of 1.69, 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-(2,2,2-trifluoroethylsulfonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10143136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).