tert-butyl 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylate

C23H25FIN3O6S — CID 22567153

IUPACtert-butyl 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(c1ccc2c(c1)c(I)nn2C(=O)OC(C)(C)C)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C23H25FIN3O6S/c1-22(2,3)33-20(29)27-18-11-10-15(13-17(18)19(25)26-27)28(21(30)34-23(4,5)6)35(31,32)16-9-7-8-14(24)12-16/h7-13H,1-6H3
InChIKeyUEGINHUNYDGNGJ-UHFFFAOYSA-N
MW617.44 g/mol
LogP5.69
Rot. Bonds3

About tert-butyl 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylate

tert-butyl 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylate (PubChem CID 22567153) has the molecular formula C23H25FIN3O6S and a molecular weight of 617.44 g/mol. Its IUPAC name is tert-butyl 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylate
PubChem CID22567153
Molecular FormulaC23H25FIN3O6S
Molecular Weight617.44 g/mol
Exact Mass617.05
IUPAC Nametert-butyl 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(c1ccc2c(c1)c(I)nn2C(=O)OC(C)(C)C)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C23H25FIN3O6S/c1-22(2,3)33-20(29)27-18-11-10-15(13-17(18)19(25)26-27)28(21(30)34-23(4,5)6)35(31,32)16-9-7-8-14(24)12-16/h7-13H,1-6H3
InChIKeyUEGINHUNYDGNGJ-UHFFFAOYSA-N
XLogP5.69
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.44
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylate (CID 22567153) is tert-butyl 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylate is CC(C)(C)OC(=O)N(c1ccc2c(c1)c(I)nn2C(=O)OC(C)(C)C)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of tert-butyl 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylate?
The InChIKey is UEGINHUNYDGNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FIN3O6S/c1-22(2,3)33-20(29)27-18-11-10-15(13-17(18)19(25)26-27)28(21(30)34-23(4,5)6)35(31,32)16-9-7-8-14(24)12-16/h7-13H,1-6H3.
What are the key properties of tert-butyl 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylate?
tert-butyl 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylate has a molecular weight of 617.44 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylate is sourced from PubChem (CID 22567153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).