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

C16H15N3O3S — CID 166523603

IUPAC4-[4-[[methyl(sulfino)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)
InChIKeyAGSGGJACRIFSJO-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.16
Rot. Bonds4

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

4-[4-[[methyl(sulfino)amino]methyl]phenyl]-1-oxo-2H-phthalazine (PubChem CID 166523603) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-[4-[[methyl(sulfino)amino]methyl]phenyl]-1-oxo-2H-phthalazine.

Molecular Properties

Compound Name4-[4-[[methyl(sulfino)amino]methyl]phenyl]-1-oxo-2H-phthalazine
PubChem CID166523603
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name4-[4-[[methyl(sulfino)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)
InChIKeyAGSGGJACRIFSJO-UHFFFAOYSA-N
XLogP2.16
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine
CID 166523602
4-(4-butylphenyl)-2H-phthalazin-1-one
CID 28901933
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
4-(4-pyridin-4-ylphenyl)-2H-phthalazin-1-one
CID 110187221
1-oxo-4-[4-[(1R)-1-(sulfinatoamino)ethyl]phenyl]-2H-phthalazine;hydrochloride
CID 166523645
N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 18111460
2-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 118600298
[4-(4-oxo-3H-phthalazin-1-yl)phenoxy]carbonylazanide;rhenium
CID 147338536
7-methoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine
CID 166523636
4-[4-[(2-hydroxy-3-phenylpropyl)amino]phenyl]-2H-phthalazin-1-one
CID 139531391
4-(3,4-difluorophenyl)-2H-phthalazin-1-one
CID 28805276
4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane
CID 90706844

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[methyl(sulfino)amino]methyl]phenyl]-1-oxo-2H-phthalazine?
The IUPAC name of 4-[4-[[methyl(sulfino)amino]methyl]phenyl]-1-oxo-2H-phthalazine (CID 166523603) is 4-[4-[[methyl(sulfino)amino]methyl]phenyl]-1-oxo-2H-phthalazine.
What is the SMILES notation for 4-[4-[[methyl(sulfino)amino]methyl]phenyl]-1-oxo-2H-phthalazine?
The canonical SMILES for 4-[4-[[methyl(sulfino)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(sulfino)amino]methyl]phenyl]-1-oxo-2H-phthalazine?
The InChIKey is AGSGGJACRIFSJO-UHFFFAOYSA-N. 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).
What are the key properties of 4-[4-[[methyl(sulfino)amino]methyl]phenyl]-1-oxo-2H-phthalazine?
4-[4-[[methyl(sulfino)amino]methyl]phenyl]-1-oxo-2H-phthalazine has a molecular weight of 329.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[methyl(sulfino)amino]methyl]phenyl]-1-oxo-2H-phthalazine is sourced from PubChem (CID 166523603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).