tert-butyl N-[3-(N,S-dimethylsulfonimidoyl)-5-hydroxy-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C17H27N3O6S — CID 176774479

IUPACtert-butyl N-[3-(N,S-dimethylsulfonimidoyl)-5-hydroxy-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCN=S(C)(=O)c1cc(O)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O6S/c1-16(2,3)25-14(22)20(15(23)26-17(4,5)6)13-12(27(8,24)18-7)9-11(21)10-19-13/h9-10,21H,1-8H3
InChIKeyGZOPJJOEOKYOTR-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.55
Rot. Bonds2

About tert-butyl N-[3-(N,S-dimethylsulfonimidoyl)-5-hydroxy-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-(N,S-dimethylsulfonimidoyl)-5-hydroxy-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 176774479) has the molecular formula C17H27N3O6S and a molecular weight of 401.49 g/mol. Its IUPAC name is tert-butyl N-[3-(N,S-dimethylsulfonimidoyl)-5-hydroxy-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(N,S-dimethylsulfonimidoyl)-5-hydroxy-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID176774479
Molecular FormulaC17H27N3O6S
Molecular Weight401.49 g/mol
Exact Mass401.16
IUPAC Nametert-butyl N-[3-(N,S-dimethylsulfonimidoyl)-5-hydroxy-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCN=S(C)(=O)c1cc(O)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O6S/c1-16(2,3)25-14(22)20(15(23)26-17(4,5)6)13-12(27(8,24)18-7)9-11(21)10-19-13/h9-10,21H,1-8H3
InChIKeyGZOPJJOEOKYOTR-UHFFFAOYSA-N
XLogP3.55
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(N,S-dimethylsulfonimidoyl)-5-hydroxy-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-(N,S-dimethylsulfonimidoyl)-5-hydroxy-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 176774479) is tert-butyl N-[3-(N,S-dimethylsulfonimidoyl)-5-hydroxy-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(N,S-dimethylsulfonimidoyl)-5-hydroxy-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(N,S-dimethylsulfonimidoyl)-5-hydroxy-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CN=S(C)(=O)c1cc(O)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(N,S-dimethylsulfonimidoyl)-5-hydroxy-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is GZOPJJOEOKYOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O6S/c1-16(2,3)25-14(22)20(15(23)26-17(4,5)6)13-12(27(8,24)18-7)9-11(21)10-19-13/h9-10,21H,1-8H3.
What are the key properties of tert-butyl N-[3-(N,S-dimethylsulfonimidoyl)-5-hydroxy-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-(N,S-dimethylsulfonimidoyl)-5-hydroxy-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 401.49 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(N,S-dimethylsulfonimidoyl)-5-hydroxy-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 176774479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).