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

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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).