N'-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-3-methyl-1-benzofuran-2-carbohydrazide

C20H14Cl2N4O5S — CID 24662390

IUPACN'-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-3-methyl-1-benzofuran-2-carbohydrazide
SMILESCc1c(C(=O)NNS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)oc2ccccc12
InChIInChI=1S/C20H14Cl2N4O5S/c1-11-14-4-2-3-5-16(14)31-18(11)19(27)24-25-32(29,30)13-8-6-12(7-9-13)26-20(28)17(22)15(21)10-23-26/h2-10,25H,1H3,(H,24,27)
InChIKeyOLUHDQDKQWAKIY-UHFFFAOYSA-N
MW493.33 g/mol
LogP3.22
Rot. Bonds5

About N'-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-3-methyl-1-benzofuran-2-carbohydrazide

N'-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-3-methyl-1-benzofuran-2-carbohydrazide (PubChem CID 24662390) has the molecular formula C20H14Cl2N4O5S and a molecular weight of 493.33 g/mol. Its IUPAC name is N'-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-3-methyl-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-3-methyl-1-benzofuran-2-carbohydrazide
PubChem CID24662390
Molecular FormulaC20H14Cl2N4O5S
Molecular Weight493.33 g/mol
Exact Mass492.01
IUPAC NameN'-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-3-methyl-1-benzofuran-2-carbohydrazide
SMILESCc1c(C(=O)NNS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)oc2ccccc12
InChIInChI=1S/C20H14Cl2N4O5S/c1-11-14-4-2-3-5-16(14)31-18(11)19(27)24-25-32(29,30)13-8-6-12(7-9-13)26-20(28)17(22)15(21)10-23-26/h2-10,25H,1H3,(H,24,27)
InChIKeyOLUHDQDKQWAKIY-UHFFFAOYSA-N
XLogP3.22
TPSA123.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.33
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of N'-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-3-methyl-1-benzofuran-2-carbohydrazide?
The IUPAC name of N'-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-3-methyl-1-benzofuran-2-carbohydrazide (CID 24662390) is N'-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-3-methyl-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for N'-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-3-methyl-1-benzofuran-2-carbohydrazide?
The canonical SMILES for N'-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-3-methyl-1-benzofuran-2-carbohydrazide is Cc1c(C(=O)NNS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)oc2ccccc12.
What is the InChIKey of N'-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-3-methyl-1-benzofuran-2-carbohydrazide?
The InChIKey is OLUHDQDKQWAKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O5S/c1-11-14-4-2-3-5-16(14)31-18(11)19(27)24-25-32(29,30)13-8-6-12(7-9-13)26-20(28)17(22)15(21)10-23-26/h2-10,25H,1H3,(H,24,27).
What are the key properties of N'-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-3-methyl-1-benzofuran-2-carbohydrazide?
N'-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-3-methyl-1-benzofuran-2-carbohydrazide has a molecular weight of 493.33 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-3-methyl-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 24662390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).