N-[3-(azepan-1-ylsulfonyl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide

C18H24N4O4S — CID 31009852

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCN1N=C(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)CCC1=O
InChIInChI=1S/C18H24N4O4S/c1-21-17(23)10-9-16(20-21)18(24)19-14-7-6-8-15(13-14)27(25,26)22-11-4-2-3-5-12-22/h6-8,13H,2-5,9-12H2,1H3,(H,19,24)
InChIKeyNLIQLHLJSOBYHS-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.80
Rot. Bonds4

About N-[3-(azepan-1-ylsulfonyl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 31009852) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID31009852
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCN1N=C(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)CCC1=O
InChIInChI=1S/C18H24N4O4S/c1-21-17(23)10-9-16(20-21)18(24)19-14-7-6-8-15(13-14)27(25,26)22-11-4-2-3-5-12-22/h6-8,13H,2-5,9-12H2,1H3,(H,19,24)
InChIKeyNLIQLHLJSOBYHS-UHFFFAOYSA-N
XLogP1.80
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 31009852) is N-[3-(azepan-1-ylsulfonyl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide is CN1N=C(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)CCC1=O.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is NLIQLHLJSOBYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-21-17(23)10-9-16(20-21)18(24)19-14-7-6-8-15(13-14)27(25,26)22-11-4-2-3-5-12-22/h6-8,13H,2-5,9-12H2,1H3,(H,19,24).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 31009852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).