N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide

C12H19ClN4O3S — CID 114438199

IUPACN-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
SMILESC=CCn1ncc(NCC(C)(C)NS(C)(=O)=O)c(Cl)c1=O
InChIInChI=1S/C12H19ClN4O3S/c1-5-6-17-11(18)10(13)9(7-15-17)14-8-12(2,3)16-21(4,19)20/h5,7,14,16H,1,6,8H2,2-4H3
InChIKeyHGOUABSPAHHLBK-UHFFFAOYSA-N
MW334.83 g/mol
LogP0.82
Rot. Bonds7

About N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide

N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide (PubChem CID 114438199) has the molecular formula C12H19ClN4O3S and a molecular weight of 334.83 g/mol. Its IUPAC name is N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
PubChem CID114438199
Molecular FormulaC12H19ClN4O3S
Molecular Weight334.83 g/mol
Exact Mass334.09
IUPAC NameN-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
SMILESC=CCn1ncc(NCC(C)(C)NS(C)(=O)=O)c(Cl)c1=O
InChIInChI=1S/C12H19ClN4O3S/c1-5-6-17-11(18)10(13)9(7-15-17)14-8-12(2,3)16-21(4,19)20/h5,7,14,16H,1,6,8H2,2-4H3
InChIKeyHGOUABSPAHHLBK-UHFFFAOYSA-N
XLogP0.82
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114442133
4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439792
4-chloro-2-prop-2-enyl-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439997
5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114445292
4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one
CID 106430052
4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one
CID 106048617
4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114438563
4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114440315
4-chloro-5-[(1-hydroxycyclopentyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114439293
4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one
CID 114435077
4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114436226
4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437750

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide?
The IUPAC name of N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide (CID 114438199) is N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide is C=CCn1ncc(NCC(C)(C)NS(C)(=O)=O)c(Cl)c1=O.
What is the InChIKey of N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide?
The InChIKey is HGOUABSPAHHLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O3S/c1-5-6-17-11(18)10(13)9(7-15-17)14-8-12(2,3)16-21(4,19)20/h5,7,14,16H,1,6,8H2,2-4H3.
What are the key properties of N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide?
N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide has a molecular weight of 334.83 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide is sourced from PubChem (CID 114438199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).