tert-butyl N-[6-chloro-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C17H26ClN3O5S — CID 176774464

IUPACtert-butyl N-[6-chloro-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCN=S(C)(=O)c1ccc(Cl)nc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26ClN3O5S/c1-16(2,3)25-14(22)21(15(23)26-17(4,5)6)13-11(27(8,24)19-7)9-10-12(18)20-13/h9-10H,1-8H3
InChIKeyLCVAVNNVOJBBFZ-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.50
Rot. Bonds2

About tert-butyl N-[6-chloro-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-chloro-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 176774464) has the molecular formula C17H26ClN3O5S and a molecular weight of 419.93 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID176774464
Molecular FormulaC17H26ClN3O5S
Molecular Weight419.93 g/mol
Exact Mass419.13
IUPAC Nametert-butyl N-[6-chloro-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCN=S(C)(=O)c1ccc(Cl)nc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26ClN3O5S/c1-16(2,3)25-14(22)21(15(23)26-17(4,5)6)13-11(27(8,24)19-7)9-10-12(18)20-13/h9-10H,1-8H3
InChIKeyLCVAVNNVOJBBFZ-UHFFFAOYSA-N
XLogP4.50
TPSA98.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3,6-dichloro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146285398
tert-butyl N-[3-(N,S-dimethylsulfonimidoyl)-5-hydroxy-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176774479
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 75529918
tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118248910
tert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172542592
tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+)
CID 177207292
tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133058135
tert-butyl N-[3-[3-(4-cyanophenyl)-1,2-oxazol-5-yl]-5-[4-(N,S-dimethylsulfonimidoyl)phenyl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176600056
(6-chloro-3-methoxypyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 170328874
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-oxo-1H-pyridin-4-yl)carbamate
CID 90144131
tert-butyl N-[(7R)-2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-N-methylcarbamate
CID 171624591
6-bromo-5-chloropyridin-2-amine;tert-butyl N-(6-bromo-5-chloro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 161472878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 176774464) is tert-butyl N-[6-chloro-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CN=S(C)(=O)c1ccc(Cl)nc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-chloro-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is LCVAVNNVOJBBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O5S/c1-16(2,3)25-14(22)21(15(23)26-17(4,5)6)13-11(27(8,24)19-7)9-10-12(18)20-13/h9-10H,1-8H3.
What are the key properties of tert-butyl N-[6-chloro-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-chloro-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 419.93 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 176774464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).