8-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxamide

C26H17F6N5O5S2 — CID 10122407

IUPAC8-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1ccc1ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12
InChIInChI=1S/C26H17F6N5O5S2/c27-25(28,29)14-9-15(26(30,31)32)11-19(10-14)44(41,42)36-16-3-1-13-2-8-20-22(24(33)38)35-37(23(20)21(13)12-16)17-4-6-18(7-5-17)43(34,39)40/h1-12,36H,(H2,33,38)(H2,34,39,40)
InChIKeyAZXNQYZFYVIBLL-UHFFFAOYSA-N
MW657.57 g/mol
LogP4.76
Rot. Bonds6

About 8-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxamide

8-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxamide (PubChem CID 10122407) has the molecular formula C26H17F6N5O5S2 and a molecular weight of 657.57 g/mol. Its IUPAC name is 8-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxamide
PubChem CID10122407
Molecular FormulaC26H17F6N5O5S2
Molecular Weight657.57 g/mol
Exact Mass657.06
IUPAC Name8-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1ccc1ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12
InChIInChI=1S/C26H17F6N5O5S2/c27-25(28,29)14-9-15(26(30,31)32)11-19(10-14)44(41,42)36-16-3-1-13-2-8-20-22(24(33)38)35-37(23(20)21(13)12-16)17-4-6-18(7-5-17)43(34,39)40/h1-12,36H,(H2,33,38)(H2,34,39,40)
InChIKeyAZXNQYZFYVIBLL-UHFFFAOYSA-N
XLogP4.76
TPSA167.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.57
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxamide (CID 10122407) is 8-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1ccc1ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12.
What is the InChIKey of 8-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxamide?
The InChIKey is AZXNQYZFYVIBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F6N5O5S2/c27-25(28,29)14-9-15(26(30,31)32)11-19(10-14)44(41,42)36-16-3-1-13-2-8-20-22(24(33)38)35-37(23(20)21(13)12-16)17-4-6-18(7-5-17)43(34,39)40/h1-12,36H,(H2,33,38)(H2,34,39,40).
What are the key properties of 8-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxamide?
8-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxamide has a molecular weight of 657.57 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10122407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).