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

C23H18F3N3O4S — CID 159246113

IUPAC1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2ccc(-c3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)cc21
InChIInChI=1S/C23H18F3N3O4S/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/h3-13,28H,2H2,1H3,(H,30,31)
InChIKeyMJPJSABBNMHRIF-UHFFFAOYSA-N
MW489.48 g/mol
LogP5.24
Rot. Bonds6

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

1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid (PubChem CID 159246113) has the molecular formula C23H18F3N3O4S and a molecular weight of 489.48 g/mol. Its IUPAC name is 1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid
PubChem CID159246113
Molecular FormulaC23H18F3N3O4S
Molecular Weight489.48 g/mol
Exact Mass489.10
IUPAC Name1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2ccc(-c3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)cc21
InChIInChI=1S/C23H18F3N3O4S/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/h3-13,28H,2H2,1H3,(H,30,31)
InChIKeyMJPJSABBNMHRIF-UHFFFAOYSA-N
XLogP5.24
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
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2-[3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pyrazol-1-yl]acetic acid
CID 50959406
3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 4546210
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 3458292
N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2465067
1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide
CID 49186446
ethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969483
N-(3,4-dichlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3827333
N-[(2R)-butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 25350836
N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 4875220
1-methyl-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]imidazole-4-sulfonamide
CID 166206509

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid (CID 159246113) is 1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid is CCn1nc(C(=O)O)c2ccc(-c3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)cc21.
What is the InChIKey of 1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid?
The InChIKey is MJPJSABBNMHRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4S/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/h3-13,28H,2H2,1H3,(H,30,31).
What are the key properties of 1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid?
1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid has a molecular weight of 489.48 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]indazole-3-carboxylic acid is sourced from PubChem (CID 159246113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).