6-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile

C19H14ClN3O4S — CID 22909193

IUPAC6-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile
SMILESCOc1ccccc1-n1nc(S(=O)(=O)c2ccc(Cl)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C19H14ClN3O4S/c1-12-15(11-21)19(24)23(16-5-3-4-6-17(16)27-2)22-18(12)28(25,26)14-9-7-13(20)8-10-14/h3-10H,1-2H3
InChIKeyIYXWMKLDSNGXAK-UHFFFAOYSA-N
MW415.86 g/mol
LogP2.91
Rot. Bonds4

About 6-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile

6-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile (PubChem CID 22909193) has the molecular formula C19H14ClN3O4S and a molecular weight of 415.86 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile
PubChem CID22909193
Molecular FormulaC19H14ClN3O4S
Molecular Weight415.86 g/mol
Exact Mass415.04
IUPAC Name6-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile
SMILESCOc1ccccc1-n1nc(S(=O)(=O)c2ccc(Cl)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C19H14ClN3O4S/c1-12-15(11-21)19(24)23(16-5-3-4-6-17(16)27-2)22-18(12)28(25,26)14-9-7-13(20)8-10-14/h3-10H,1-2H3
InChIKeyIYXWMKLDSNGXAK-UHFFFAOYSA-N
XLogP2.91
TPSA102.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile (CID 22909193) is 6-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile is COc1ccccc1-n1nc(S(=O)(=O)c2ccc(Cl)cc2)c(C)c(C#N)c1=O.
What is the InChIKey of 6-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is IYXWMKLDSNGXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4S/c1-12-15(11-21)19(24)23(16-5-3-4-6-17(16)27-2)22-18(12)28(25,26)14-9-7-13(20)8-10-14/h3-10H,1-2H3.
What are the key properties of 6-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile?
6-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 415.86 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfonyl-2-(2-methoxyphenyl)-5-methyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 22909193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).