ethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate

C13H12Cl2N4O5S — CID 31689260

IUPACethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate
SMILESCCOC(=O)NNS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
InChIInChI=1S/C13H12Cl2N4O5S/c1-2-24-13(21)17-18-25(22,23)9-5-3-8(4-6-9)19-12(20)11(15)10(14)7-16-19/h3-7,18H,2H2,1H3,(H,17,21)
InChIKeySBEZZBHSUPAOAR-UHFFFAOYSA-N
MW407.24 g/mol
LogP1.48
Rot. Bonds5

About ethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate

ethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate (PubChem CID 31689260) has the molecular formula C13H12Cl2N4O5S and a molecular weight of 407.24 g/mol. Its IUPAC name is ethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate
PubChem CID31689260
Molecular FormulaC13H12Cl2N4O5S
Molecular Weight407.24 g/mol
Exact Mass405.99
IUPAC Nameethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate
SMILESCCOC(=O)NNS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
InChIInChI=1S/C13H12Cl2N4O5S/c1-2-24-13(21)17-18-25(22,23)9-5-3-8(4-6-9)19-12(20)11(15)10(14)7-16-19/h3-7,18H,2H2,1H3,(H,17,21)
InChIKeySBEZZBHSUPAOAR-UHFFFAOYSA-N
XLogP1.48
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate
CID 43053510
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-pentan-3-ylbenzenesulfonamide
CID 46556556
methyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate
CID 55938589
N'-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-3-methyl-1-benzofuran-2-carbohydrazide
CID 24662390
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-ethoxyphenyl)benzenesulfonamide
CID 60534205
2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid
CID 43069586
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
CID 55559930
3-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]benzamide
CID 24662736
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 55681994
N-(4-chloro-2-fluorophenyl)-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide
CID 24662160
4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-methylamino]benzamide
CID 55891962
4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoyl chloride
CID 18983164

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate?
The IUPAC name of ethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate (CID 31689260) is ethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate.
What is the SMILES notation for ethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate?
The canonical SMILES for ethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate is CCOC(=O)NNS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1.
What is the InChIKey of ethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate?
The InChIKey is SBEZZBHSUPAOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O5S/c1-2-24-13(21)17-18-25(22,23)9-5-3-8(4-6-9)19-12(20)11(15)10(14)7-16-19/h3-7,18H,2H2,1H3,(H,17,21).
What are the key properties of ethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate?
ethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate has a molecular weight of 407.24 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate is sourced from PubChem (CID 31689260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).