4-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine

C16H14N3O3S- — CID 166523602

IUPAC4-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine
SMILESCN(Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)S(=O)[O-]
InChIInChI=1S/C16H15N3O3S/c1-19(23(21)22)10-11-6-8-12(9-7-11)15-13-4-2-3-5-14(13)16(20)18-17-15/h2-9H,10H2,1H3,(H,18,20)(H,21,22)/p-1
InChIKeyAGSGGJACRIFSJO-UHFFFAOYSA-M
MW328.37 g/mol
LogP1.82
Rot. Bonds4

About 4-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine

4-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine (PubChem CID 166523602) has the molecular formula C16H14N3O3S- and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine.

Molecular Properties

Compound Name4-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine
PubChem CID166523602
Molecular FormulaC16H14N3O3S-
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name4-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine
SMILESCN(Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)S(=O)[O-]
InChIInChI=1S/C16H15N3O3S/c1-19(23(21)22)10-11-6-8-12(9-7-11)15-13-4-2-3-5-14(13)16(20)18-17-15/h2-9H,10H2,1H3,(H,18,20)(H,21,22)/p-1
InChIKeyAGSGGJACRIFSJO-UHFFFAOYSA-M
XLogP1.82
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[methyl(sulfino)amino]methyl]phenyl]-1-oxo-2H-phthalazine
CID 166523603
4-(4-butylphenyl)-2H-phthalazin-1-one
CID 28901933
1-oxo-4-[4-[(1R)-1-(sulfinatoamino)ethyl]phenyl]-2H-phthalazine;hydrochloride
CID 166523645
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
4-(4-pyridin-4-ylphenyl)-2H-phthalazin-1-one
CID 110187221
2-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 118600298
silver 4-oxo-3H-phthalazin-1-olate
CID 90482828
4-(3,4-difluorophenyl)-2H-phthalazin-1-one
CID 28805276
4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane
CID 90706844
4-(3-chloro-4-methylphenyl)-2H-phthalazin-1-one
CID 106520396
N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 18111460
4-(3,5-dichlorophenyl)-2H-phthalazin-1-one
CID 2824608

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine?
The IUPAC name of 4-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine (CID 166523602) is 4-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine.
What is the SMILES notation for 4-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine?
The canonical SMILES for 4-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine is CN(Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)S(=O)[O-].
What is the InChIKey of 4-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine?
The InChIKey is AGSGGJACRIFSJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15N3O3S/c1-19(23(21)22)10-11-6-8-12(9-7-11)15-13-4-2-3-5-14(13)16(20)18-17-15/h2-9H,10H2,1H3,(H,18,20)(H,21,22)/p-1.
What are the key properties of 4-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine?
4-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine has a molecular weight of 328.37 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine is sourced from PubChem (CID 166523602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).