tert-butyl 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]sulfamoyl]indazole-1-carboxylate

C22H23F4N3O4S — CID 168899182

IUPACtert-butyl 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]sulfamoyl]indazole-1-carboxylate
SMILESCCN([C@H](c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1ccc2cnn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C22H23F4N3O4S/c1-5-28(19(22(24,25)26)14-6-9-16(23)10-7-14)34(31,32)17-11-8-15-13-27-29(18(15)12-17)20(30)33-21(2,3)4/h6-13,19H,5H2,1-4H3/t19-/m1/s1
InChIKeyFSAYSZXIMFZOSR-LJQANCHMSA-N
MW501.50 g/mol
LogP5.27
Rot. Bonds5

About tert-butyl 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]sulfamoyl]indazole-1-carboxylate

tert-butyl 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]sulfamoyl]indazole-1-carboxylate (PubChem CID 168899182) has the molecular formula C22H23F4N3O4S and a molecular weight of 501.50 g/mol. Its IUPAC name is tert-butyl 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]sulfamoyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]sulfamoyl]indazole-1-carboxylate
PubChem CID168899182
Molecular FormulaC22H23F4N3O4S
Molecular Weight501.50 g/mol
Exact Mass501.13
IUPAC Nametert-butyl 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]sulfamoyl]indazole-1-carboxylate
SMILESCCN([C@H](c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1ccc2cnn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C22H23F4N3O4S/c1-5-28(19(22(24,25)26)14-6-9-16(23)10-7-14)34(31,32)17-11-8-15-13-27-29(18(15)12-17)20(30)33-21(2,3)4/h6-13,19H,5H2,1-4H3/t19-/m1/s1
InChIKeyFSAYSZXIMFZOSR-LJQANCHMSA-N
XLogP5.27
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]sulfamoyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]sulfamoyl]indazole-1-carboxylate (CID 168899182) is tert-butyl 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]sulfamoyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]sulfamoyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]sulfamoyl]indazole-1-carboxylate is CCN([C@H](c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1ccc2cnn(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]sulfamoyl]indazole-1-carboxylate?
The InChIKey is FSAYSZXIMFZOSR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23F4N3O4S/c1-5-28(19(22(24,25)26)14-6-9-16(23)10-7-14)34(31,32)17-11-8-15-13-27-29(18(15)12-17)20(30)33-21(2,3)4/h6-13,19H,5H2,1-4H3/t19-/m1/s1.
What are the key properties of tert-butyl 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]sulfamoyl]indazole-1-carboxylate?
tert-butyl 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]sulfamoyl]indazole-1-carboxylate has a molecular weight of 501.50 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]sulfamoyl]indazole-1-carboxylate is sourced from PubChem (CID 168899182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).