tert-butyl N-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-(N,S-dimethylsulfonimidoyl)-3-pyridinyl]carbamate

C18H24ClN7O4S — CID 176774528

IUPACtert-butyl N-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-(N,S-dimethylsulfonimidoyl)-3-pyridinyl]carbamate
SMILESCN=S(C)(=O)c1cc(NC(=O)OC(C)(C)C)cnc1Nc1cc(Cl)nnc1C(=O)NC
InChIInChI=1S/C18H24ClN7O4S/c1-18(2,3)30-17(28)23-10-7-12(31(6,29)21-5)15(22-9-10)24-11-8-13(19)25-26-14(11)16(27)20-4/h7-9H,1-6H3,(H,20,27)(H,23,28)(H,22,24,25)
InChIKeyUXEIAACFQCLXFO-UHFFFAOYSA-N
MW469.96 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl N-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-(N,S-dimethylsulfonimidoyl)-3-pyridinyl]carbamate

tert-butyl N-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-(N,S-dimethylsulfonimidoyl)-3-pyridinyl]carbamate (PubChem CID 176774528) has the molecular formula C18H24ClN7O4S and a molecular weight of 469.96 g/mol. Its IUPAC name is tert-butyl N-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-(N,S-dimethylsulfonimidoyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-(N,S-dimethylsulfonimidoyl)-3-pyridinyl]carbamate
PubChem CID176774528
Molecular FormulaC18H24ClN7O4S
Molecular Weight469.96 g/mol
Exact Mass469.13
IUPAC Nametert-butyl N-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-(N,S-dimethylsulfonimidoyl)-3-pyridinyl]carbamate
SMILESCN=S(C)(=O)c1cc(NC(=O)OC(C)(C)C)cnc1Nc1cc(Cl)nnc1C(=O)NC
InChIInChI=1S/C18H24ClN7O4S/c1-18(2,3)30-17(28)23-10-7-12(31(6,29)21-5)15(22-9-10)24-11-8-13(19)25-26-14(11)16(27)20-4/h7-9H,1-6H3,(H,20,27)(H,23,28)(H,22,24,25)
InChIKeyUXEIAACFQCLXFO-UHFFFAOYSA-N
XLogP3.06
TPSA147.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.96
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-(N,S-dimethylsulfonimidoyl)-3-pyridinyl]carbamate with MolForge

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Related Compounds

6-chloro-4-[[3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]amino]-N-methylpyridazine-3-carboxamide
CID 176774472
6-chloro-4-[(5-chloro-3-methylsulfanyl-2-pyridinyl)amino]-N-methylpyridazine-3-carboxamide
CID 174178154
6-chloro-N-methyl-4-[(3-methyl-2-pyridinyl)amino]pyridazine-3-carboxamide
CID 157463237
4-[[6-carbamoyl-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 176774476
tert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate
CID 140703879
tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate
CID 164599396
4-[[3-bromo-5-(N,S-dimethylsulfonimidoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 176774503
tert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate
CID 169087140
tert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate
CID 176549218
tert-butyl N-[6-(4-chloroanilino)-3-pyridinyl]carbamate
CID 113018638
tert-butyl N-(5-bromo-6-methoxy-3-pyridinyl)carbamate
CID 73010774
tert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 160630179

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-(N,S-dimethylsulfonimidoyl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-(N,S-dimethylsulfonimidoyl)-3-pyridinyl]carbamate (CID 176774528) is tert-butyl N-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-(N,S-dimethylsulfonimidoyl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-(N,S-dimethylsulfonimidoyl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-(N,S-dimethylsulfonimidoyl)-3-pyridinyl]carbamate is CN=S(C)(=O)c1cc(NC(=O)OC(C)(C)C)cnc1Nc1cc(Cl)nnc1C(=O)NC.
What is the InChIKey of tert-butyl N-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-(N,S-dimethylsulfonimidoyl)-3-pyridinyl]carbamate?
The InChIKey is UXEIAACFQCLXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN7O4S/c1-18(2,3)30-17(28)23-10-7-12(31(6,29)21-5)15(22-9-10)24-11-8-13(19)25-26-14(11)16(27)20-4/h7-9H,1-6H3,(H,20,27)(H,23,28)(H,22,24,25).
What are the key properties of tert-butyl N-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-(N,S-dimethylsulfonimidoyl)-3-pyridinyl]carbamate?
tert-butyl N-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-(N,S-dimethylsulfonimidoyl)-3-pyridinyl]carbamate has a molecular weight of 469.96 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-(N,S-dimethylsulfonimidoyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 176774528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).