tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-phenylindazole-1-carboxylate

C24H22FN3O4S — CID 22567057

IUPACtert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-phenylindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccccc2)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C24H22FN3O4S/c1-24(2,3)32-23(29)28-21-13-12-18(27-33(30,31)19-11-7-10-17(25)14-19)15-20(21)22(26-28)16-8-5-4-6-9-16/h4-15,27H,1-3H3
InChIKeyYCYIWCBFFKYTKP-UHFFFAOYSA-N
MW467.52 g/mol
LogP5.43
Rot. Bonds4

About tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-phenylindazole-1-carboxylate

tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-phenylindazole-1-carboxylate (PubChem CID 22567057) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-phenylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-phenylindazole-1-carboxylate
PubChem CID22567057
Molecular FormulaC24H22FN3O4S
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC Nametert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-phenylindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccccc2)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C24H22FN3O4S/c1-24(2,3)32-23(29)28-21-13-12-18(27-33(30,31)19-11-7-10-17(25)14-19)15-20(21)22(26-28)16-8-5-4-6-9-16/h4-15,27H,1-3H3
InChIKeyYCYIWCBFFKYTKP-UHFFFAOYSA-N
XLogP5.43
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-phenylindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-phenylindazole-1-carboxylate (CID 22567057) is tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-phenylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-phenylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-phenylindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2ccccc2)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc21.
What is the InChIKey of tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-phenylindazole-1-carboxylate?
The InChIKey is YCYIWCBFFKYTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-24(2,3)32-23(29)28-21-13-12-18(27-33(30,31)19-11-7-10-17(25)14-19)15-20(21)22(26-28)16-8-5-4-6-9-16/h4-15,27H,1-3H3.
What are the key properties of tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-phenylindazole-1-carboxylate?
tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-phenylindazole-1-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3-fluorophenyl)sulfonylamino]-3-phenylindazole-1-carboxylate is sourced from PubChem (CID 22567057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).