N-[2-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,7-hexahydroindazole-2-carboxamide

C15H16F3N3O3S — CID 23050793

IUPACN-[2-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,7-hexahydroindazole-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1C(F)(F)F)N1CC2CCCCC2=N1
InChIInChI=1S/C15H16F3N3O3S/c16-15(17,18)11-6-2-4-8-13(11)25(23,24)20-14(22)21-9-10-5-1-3-7-12(10)19-21/h2,4,6,8,10H,1,3,5,7,9H2,(H,20,22)
InChIKeyXNLMBCNZCWIJHL-UHFFFAOYSA-N
MW375.37 g/mol
LogP2.97
Rot. Bonds2

About N-[2-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,7-hexahydroindazole-2-carboxamide

N-[2-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,7-hexahydroindazole-2-carboxamide (PubChem CID 23050793) has the molecular formula C15H16F3N3O3S and a molecular weight of 375.37 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,7-hexahydroindazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,7-hexahydroindazole-2-carboxamide
PubChem CID23050793
Molecular FormulaC15H16F3N3O3S
Molecular Weight375.37 g/mol
Exact Mass375.09
IUPAC NameN-[2-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,7-hexahydroindazole-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1C(F)(F)F)N1CC2CCCCC2=N1
InChIInChI=1S/C15H16F3N3O3S/c16-15(17,18)11-6-2-4-8-13(11)25(23,24)20-14(22)21-9-10-5-1-3-7-12(10)19-21/h2,4,6,8,10H,1,3,5,7,9H2,(H,20,22)
InChIKeyXNLMBCNZCWIJHL-UHFFFAOYSA-N
XLogP2.97
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,7-hexahydroindazole-2-carboxamide?
The IUPAC name of N-[2-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,7-hexahydroindazole-2-carboxamide (CID 23050793) is N-[2-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,7-hexahydroindazole-2-carboxamide.
What is the SMILES notation for N-[2-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,7-hexahydroindazole-2-carboxamide?
The canonical SMILES for N-[2-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,7-hexahydroindazole-2-carboxamide is O=C(NS(=O)(=O)c1ccccc1C(F)(F)F)N1CC2CCCCC2=N1.
What is the InChIKey of N-[2-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,7-hexahydroindazole-2-carboxamide?
The InChIKey is XNLMBCNZCWIJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3S/c16-15(17,18)11-6-2-4-8-13(11)25(23,24)20-14(22)21-9-10-5-1-3-7-12(10)19-21/h2,4,6,8,10H,1,3,5,7,9H2,(H,20,22).
What are the key properties of N-[2-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,7-hexahydroindazole-2-carboxamide?
N-[2-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,7-hexahydroindazole-2-carboxamide has a molecular weight of 375.37 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,7-hexahydroindazole-2-carboxamide is sourced from PubChem (CID 23050793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).