1-(4-sulfamoylphenyl)-8-[[4-(trifluoromethyl)benzoyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C26H20F3N5O4S — CID 22291664

IUPAC1-(4-sulfamoylphenyl)-8-[[4-(trifluoromethyl)benzoyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc1-2
InChIInChI=1S/C26H20F3N5O4S/c27-26(28,29)16-5-1-15(2-6-16)25(36)32-17-7-3-14-4-12-20-22(24(30)35)33-34(23(20)21(14)13-17)18-8-10-19(11-9-18)39(31,37)38/h1-3,5-11,13H,4,12H2,(H2,30,35)(H,32,36)(H2,31,37,38)
InChIKeySDTPYKQJKJDANH-UHFFFAOYSA-N
MW555.54 g/mol
LogP3.66
Rot. Bonds5

About 1-(4-sulfamoylphenyl)-8-[[4-(trifluoromethyl)benzoyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

1-(4-sulfamoylphenyl)-8-[[4-(trifluoromethyl)benzoyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291664) has the molecular formula C26H20F3N5O4S and a molecular weight of 555.54 g/mol. Its IUPAC name is 1-(4-sulfamoylphenyl)-8-[[4-(trifluoromethyl)benzoyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-sulfamoylphenyl)-8-[[4-(trifluoromethyl)benzoyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291664
Molecular FormulaC26H20F3N5O4S
Molecular Weight555.54 g/mol
Exact Mass555.12
IUPAC Name1-(4-sulfamoylphenyl)-8-[[4-(trifluoromethyl)benzoyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc1-2
InChIInChI=1S/C26H20F3N5O4S/c27-26(28,29)16-5-1-15(2-6-16)25(36)32-17-7-3-14-4-12-20-22(24(30)35)33-34(23(20)21(14)13-17)18-8-10-19(11-9-18)39(31,37)38/h1-3,5-11,13H,4,12H2,(H2,30,35)(H,32,36)(H2,31,37,38)
InChIKeySDTPYKQJKJDANH-UHFFFAOYSA-N
XLogP3.66
TPSA150.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.54
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfamoylphenyl)-8-[[4-(trifluoromethyl)benzoyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(4-sulfamoylphenyl)-8-[[4-(trifluoromethyl)benzoyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291664) is 1-(4-sulfamoylphenyl)-8-[[4-(trifluoromethyl)benzoyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(4-sulfamoylphenyl)-8-[[4-(trifluoromethyl)benzoyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(4-sulfamoylphenyl)-8-[[4-(trifluoromethyl)benzoyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc1-2.
What is the InChIKey of 1-(4-sulfamoylphenyl)-8-[[4-(trifluoromethyl)benzoyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is SDTPYKQJKJDANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O4S/c27-26(28,29)16-5-1-15(2-6-16)25(36)32-17-7-3-14-4-12-20-22(24(30)35)33-34(23(20)21(14)13-17)18-8-10-19(11-9-18)39(31,37)38/h1-3,5-11,13H,4,12H2,(H2,30,35)(H,32,36)(H2,31,37,38).
What are the key properties of 1-(4-sulfamoylphenyl)-8-[[4-(trifluoromethyl)benzoyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(4-sulfamoylphenyl)-8-[[4-(trifluoromethyl)benzoyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 555.54 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfamoylphenyl)-8-[[4-(trifluoromethyl)benzoyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).