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

C46H36F6N6O8S2 — CID 159246112

IUPACethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid
SMILESCCOC(=O)c1n[nH]c2cc(-c3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)ccc12.CCn1nc(C(=O)O)c2ccc(-c3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)cc21
InChIInChI=1S/2C23H18F3N3O4S/c1-2-29-20-12-15(9-10-19(20)21(27-29)22(30)31)14-5-3-7-17(11-14)28-34(32,33)18-8-4-6-16(13-18)23(24,25)26;1-2-33-22(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/h3-13,28H,2H2,1H3,(H,30,31);3-13,29H,2H2,1H3,(H,27,28)
InChIKeyKURZDHYEJLOQCC-UHFFFAOYSA-N
MW978.95 g/mol
LogP10.47
Rot. Bonds12

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

ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid (PubChem CID 159246112) has the molecular formula C46H36F6N6O8S2 and a molecular weight of 978.95 g/mol. Its IUPAC name is ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid
PubChem CID159246112
Molecular FormulaC46H36F6N6O8S2
Molecular Weight978.95 g/mol
Exact Mass978.19
IUPAC Nameethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid
SMILESCCOC(=O)c1n[nH]c2cc(-c3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)ccc12.CCn1nc(C(=O)O)c2ccc(-c3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)cc21
InChIInChI=1S/2C23H18F3N3O4S/c1-2-29-20-12-15(9-10-19(20)21(27-29)22(30)31)14-5-3-7-17(11-14)28-34(32,33)18-8-4-6-16(13-18)23(24,25)26;1-2-33-22(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/h3-13,28H,2H2,1H3,(H,30,31);3-13,29H,2H2,1H3,(H,27,28)
InChIKeyKURZDHYEJLOQCC-UHFFFAOYSA-N
XLogP10.47
TPSA202.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.95
LogP ≤ 510.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid with MolForge

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Related Compounds

ethyl 6-(3-(3-(trifluoromethyl)phenylsulfonamido)phenyl)-1H-indazole-3-carboxylate
CID 46234072
ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid
CID 160707428
Sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;hydroxide
CID 167559084
Sodium;methyl 1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide
CID 167590486
Sodium;methane;methyl 1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide
CID 167653215
Sodium;2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;hydroxide
CID 167673097
Sodium;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide
CID 167680716
1-Ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid
CID 159246113
ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid
CID 159618007
6-(5-amino-2-methylphenyl)-1-ethylindazole-3-carboxylic acid;ethyl 6-(5-amino-2-methylphenyl)-1H-indazole-3-carboxylate
CID 158164851
6-(3-aminophenyl)-1-methylindazole-3-carboxylic acid;methyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate
CID 159680634
6-(4-aminophenyl)-1-ethylindazole-3-carboxylic acid;ethyl 6-(4-aminophenyl)-1H-indazole-3-carboxylate
CID 160451980

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid?
The IUPAC name of ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid (CID 159246112) is ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid.
What is the SMILES notation for ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid?
The canonical SMILES for ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid is CCOC(=O)c1n[nH]c2cc(-c3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)ccc12.CCn1nc(C(=O)O)c2ccc(-c3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)cc21.
What is the InChIKey of ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid?
The InChIKey is KURZDHYEJLOQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H18F3N3O4S/c1-2-29-20-12-15(9-10-19(20)21(27-29)22(30)31)14-5-3-7-17(11-14)28-34(32,33)18-8-4-6-16(13-18)23(24,25)26;1-2-33-22(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/h3-13,28H,2H2,1H3,(H,30,31);3-13,29H,2H2,1H3,(H,27,28).
What are the key properties of ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid?
ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid has a molecular weight of 978.95 g/mol, XLogP of 10.47, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid is sourced from PubChem (CID 159246112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).