methyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate

C16H17Cl2N3O5S — CID 55938589

IUPACmethyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1)C(C)C
InChIInChI=1S/C16H17Cl2N3O5S/c1-9(2)14(16(23)26-3)20-27(24,25)11-6-4-10(5-7-11)21-15(22)13(18)12(17)8-19-21/h4-9,14,20H,1-3H3/t14-/m0/s1
InChIKeyDNLKODYPDJGDTH-AWEZNQCLSA-N
MW434.30 g/mol
LogP2.02
Rot. Bonds6

About methyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate

methyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate (PubChem CID 55938589) has the molecular formula C16H17Cl2N3O5S and a molecular weight of 434.30 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate
PubChem CID55938589
Molecular FormulaC16H17Cl2N3O5S
Molecular Weight434.30 g/mol
Exact Mass433.03
IUPAC Namemethyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1)C(C)C
InChIInChI=1S/C16H17Cl2N3O5S/c1-9(2)14(16(23)26-3)20-27(24,25)11-6-4-10(5-7-11)21-15(22)13(18)12(17)8-19-21/h4-9,14,20H,1-3H3/t14-/m0/s1
InChIKeyDNLKODYPDJGDTH-AWEZNQCLSA-N
XLogP2.02
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate with MolForge

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Related Compounds

4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-pentan-3-ylbenzenesulfonamide
CID 46556556
ethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate
CID 31689260
methyl 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-3-methylbutanoate
CID 114172524
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
CID 55559930
methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 43452042
2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid
CID 43069586
methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028
4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoyl chloride
CID 18983164
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
methyl 5-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-1H-indazole-3-carboxylate
CID 55567750
methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate
CID 18340841

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate (CID 55938589) is methyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate is COC(=O)[C@@H](NS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate?
The InChIKey is DNLKODYPDJGDTH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17Cl2N3O5S/c1-9(2)14(16(23)26-3)20-27(24,25)11-6-4-10(5-7-11)21-15(22)13(18)12(17)8-19-21/h4-9,14,20H,1-3H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate?
methyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate has a molecular weight of 434.30 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 55938589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).