N-(3-benzylsulfonylpropyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide

C16H21N3O4S — CID 55841818

IUPACN-(3-benzylsulfonylpropyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCN1N=C(C(=O)NCCCS(=O)(=O)Cc2ccccc2)CCC1=O
InChIInChI=1S/C16H21N3O4S/c1-19-15(20)9-8-14(18-19)16(21)17-10-5-11-24(22,23)12-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,17,21)
InChIKeyHPKISQIYWOPTOM-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.72
Rot. Bonds7

About N-(3-benzylsulfonylpropyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-(3-benzylsulfonylpropyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 55841818) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(3-benzylsulfonylpropyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID55841818
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC NameN-(3-benzylsulfonylpropyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCN1N=C(C(=O)NCCCS(=O)(=O)Cc2ccccc2)CCC1=O
InChIInChI=1S/C16H21N3O4S/c1-19-15(20)9-8-14(18-19)16(21)17-10-5-11-24(22,23)12-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,17,21)
InChIKeyHPKISQIYWOPTOM-UHFFFAOYSA-N
XLogP0.72
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[1-(4-sulfamoylphenyl)ethyl]-4,5-dihydropyridazine-3-carboxamide
CID 4848129
N-[3-(Butylsulfanyl)propyl]-3-[3-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazin-1-YL]propanamide
CID 46372560
N-[3-(Butylsulfanyl)propyl]-3-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-YL)propanamide
CID 46372592
2-(Cyclohexylmethylsulfonyl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 128954533
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 8869757
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 8869766
1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 16344378
1-(1,1-dioxothiolan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17487299
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17527126
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25572082
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25572086
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 29359092

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfonylpropyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-(3-benzylsulfonylpropyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 55841818) is N-(3-benzylsulfonylpropyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-(3-benzylsulfonylpropyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-(3-benzylsulfonylpropyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide is CN1N=C(C(=O)NCCCS(=O)(=O)Cc2ccccc2)CCC1=O.
What is the InChIKey of N-(3-benzylsulfonylpropyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is HPKISQIYWOPTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-19-15(20)9-8-14(18-19)16(21)17-10-5-11-24(22,23)12-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,17,21).
What are the key properties of N-(3-benzylsulfonylpropyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-(3-benzylsulfonylpropyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 351.43 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfonylpropyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 55841818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).