ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate

C23H18F3N3O4S — CID 46234072

IUPACethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)ccc12
InChIInChI=1S/C23H18F3N3O4S/c1-2-33-22(30)21-19-10-9-15(12-20(19)27-28-21)14-5-3-7-17(11-14)29-34(31,32)18-8-4-6-16(13-18)23(24,25)26/h3-13,29H,2H2,1H3,(H,27,28)
InChIKeyWGTGIJNTYWPCOQ-UHFFFAOYSA-N
MW489.48 g/mol
LogP5.23
Rot. Bonds6

About ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate

ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate (PubChem CID 46234072) has the molecular formula C23H18F3N3O4S and a molecular weight of 489.48 g/mol. Its IUPAC name is ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate
PubChem CID46234072
Molecular FormulaC23H18F3N3O4S
Molecular Weight489.48 g/mol
Exact Mass489.10
IUPAC Nameethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)ccc12
InChIInChI=1S/C23H18F3N3O4S/c1-2-33-22(30)21-19-10-9-15(12-20(19)27-28-21)14-5-3-7-17(11-14)29-34(31,32)18-8-4-6-16(13-18)23(24,25)26/h3-13,29H,2H2,1H3,(H,27,28)
InChIKeyWGTGIJNTYWPCOQ-UHFFFAOYSA-N
XLogP5.23
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate?
The IUPAC name of ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate (CID 46234072) is ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate?
The canonical SMILES for ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate is CCOC(=O)c1n[nH]c2cc(-c3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)ccc12.
What is the InChIKey of ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate?
The InChIKey is WGTGIJNTYWPCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4S/c1-2-33-22(30)21-19-10-9-15(12-20(19)27-28-21)14-5-3-7-17(11-14)29-34(31,32)18-8-4-6-16(13-18)23(24,25)26/h3-13,29H,2H2,1H3,(H,27,28).
What are the key properties of ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate?
ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate has a molecular weight of 489.48 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate is sourced from PubChem (CID 46234072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).