N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide

C19H24N4O4S — CID 5014305

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(=O)n(C)n2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C19H24N4O4S/c1-14-7-8-15(20-19(25)16-9-10-18(24)22(2)21-16)13-17(14)28(26,27)23-11-5-3-4-6-12-23/h7-10,13H,3-6,11-12H2,1-2H3,(H,20,25)
InChIKeyJQUNMNQBQGWQJD-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.91
Rot. Bonds4

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 5014305) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide
PubChem CID5014305
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(=O)n(C)n2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C19H24N4O4S/c1-14-7-8-15(20-19(25)16-9-10-18(24)22(2)21-16)13-17(14)28(26,27)23-11-5-3-4-6-12-23/h7-10,13H,3-6,11-12H2,1-2H3,(H,20,25)
InChIKeyJQUNMNQBQGWQJD-UHFFFAOYSA-N
XLogP1.91
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide (CID 5014305) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide is Cc1ccc(NC(=O)c2ccc(=O)n(C)n2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is JQUNMNQBQGWQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-14-7-8-15(20-19(25)16-9-10-18(24)22(2)21-16)13-17(14)28(26,27)23-11-5-3-4-6-12-23/h7-10,13H,3-6,11-12H2,1-2H3,(H,20,25).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 5014305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).