tert-butyl 6-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]indazole-1-carboxylate

C18H25FN4O6S — CID 130241171

IUPACtert-butyl 6-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)NCc1nn(C(=O)OC(C)(C)C)c2cc(F)ccc12
InChIInChI=1S/C18H25FN4O6S/c1-17(2,3)28-15(24)22-30(26,27)20-10-13-12-8-7-11(19)9-14(12)23(21-13)16(25)29-18(4,5)6/h7-9,20H,10H2,1-6H3,(H,22,24)
InChIKeyAACMKYKCPMPKJN-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl 6-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]indazole-1-carboxylate

tert-butyl 6-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]indazole-1-carboxylate (PubChem CID 130241171) has the molecular formula C18H25FN4O6S and a molecular weight of 444.49 g/mol. Its IUPAC name is tert-butyl 6-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]indazole-1-carboxylate
PubChem CID130241171
Molecular FormulaC18H25FN4O6S
Molecular Weight444.49 g/mol
Exact Mass444.15
IUPAC Nametert-butyl 6-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)NCc1nn(C(=O)OC(C)(C)C)c2cc(F)ccc12
InChIInChI=1S/C18H25FN4O6S/c1-17(2,3)28-15(24)22-30(26,27)20-10-13-12-8-7-11(19)9-14(12)23(21-13)16(25)29-18(4,5)6/h7-9,20H,10H2,1-6H3,(H,22,24)
InChIKeyAACMKYKCPMPKJN-UHFFFAOYSA-N
XLogP2.82
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]indazole-1-carboxylate (CID 130241171) is tert-butyl 6-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]indazole-1-carboxylate is CC(C)(C)OC(=O)NS(=O)(=O)NCc1nn(C(=O)OC(C)(C)C)c2cc(F)ccc12.
What is the InChIKey of tert-butyl 6-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]indazole-1-carboxylate?
The InChIKey is AACMKYKCPMPKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O6S/c1-17(2,3)28-15(24)22-30(26,27)20-10-13-12-8-7-11(19)9-14(12)23(21-13)16(25)29-18(4,5)6/h7-9,20H,10H2,1-6H3,(H,22,24).
What are the key properties of tert-butyl 6-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]indazole-1-carboxylate?
tert-butyl 6-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]indazole-1-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]methyl]indazole-1-carboxylate is sourced from PubChem (CID 130241171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).