1-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

C21H18Cl2N4O4S — CID 55598683

IUPAC1-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCC1CC(C(N)=O)c2ccccc2N1S(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
InChIInChI=1S/C21H18Cl2N4O4S/c1-12-10-16(20(24)28)15-4-2-3-5-18(15)27(12)32(30,31)14-8-6-13(7-9-14)26-21(29)19(23)17(22)11-25-26/h2-9,11-12,16H,10H2,1H3,(H2,24,28)
InChIKeyLXXRYMJDHJJACG-UHFFFAOYSA-N
MW493.37 g/mol
LogP3.10
Rot. Bonds4

About 1-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

1-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 55598683) has the molecular formula C21H18Cl2N4O4S and a molecular weight of 493.37 g/mol. Its IUPAC name is 1-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name1-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID55598683
Molecular FormulaC21H18Cl2N4O4S
Molecular Weight493.37 g/mol
Exact Mass492.04
IUPAC Name1-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCC1CC(C(N)=O)c2ccccc2N1S(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
InChIInChI=1S/C21H18Cl2N4O4S/c1-12-10-16(20(24)28)15-4-2-3-5-18(15)27(12)32(30,31)14-8-6-13(7-9-14)26-21(29)19(23)17(22)11-25-26/h2-9,11-12,16H,10H2,1H3,(H2,24,28)
InChIKeyLXXRYMJDHJJACG-UHFFFAOYSA-N
XLogP3.10
TPSA115.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of 1-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (CID 55598683) is 1-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for 1-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for 1-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is CC1CC(C(N)=O)c2ccccc2N1S(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1.
What is the InChIKey of 1-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is LXXRYMJDHJJACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O4S/c1-12-10-16(20(24)28)15-4-2-3-5-18(15)27(12)32(30,31)14-8-6-13(7-9-14)26-21(29)19(23)17(22)11-25-26/h2-9,11-12,16H,10H2,1H3,(H2,24,28).
What are the key properties of 1-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
1-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 493.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 55598683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).