2-methyl-1-oxo-4-[[4-(sulfinoamino)phenyl]methyl]phthalazine

C16H15N3O3S — CID 166523668

IUPAC2-methyl-1-oxo-4-[[4-(sulfinoamino)phenyl]methyl]phthalazine
SMILESCn1nc(Cc2ccc(NS(=O)O)cc2)c2ccccc2c1=O
InChIInChI=1S/C16H15N3O3S/c1-19-16(20)14-5-3-2-4-13(14)15(17-19)10-11-6-8-12(9-7-11)18-23(21)22/h2-9,18H,10H2,1H3,(H,21,22)
InChIKeyQWJOKKRZCODOMI-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.07
Rot. Bonds4

About 2-methyl-1-oxo-4-[[4-(sulfinoamino)phenyl]methyl]phthalazine

2-methyl-1-oxo-4-[[4-(sulfinoamino)phenyl]methyl]phthalazine (PubChem CID 166523668) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-methyl-1-oxo-4-[[4-(sulfinoamino)phenyl]methyl]phthalazine.

Molecular Properties

Compound Name2-methyl-1-oxo-4-[[4-(sulfinoamino)phenyl]methyl]phthalazine
PubChem CID166523668
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name2-methyl-1-oxo-4-[[4-(sulfinoamino)phenyl]methyl]phthalazine
SMILESCn1nc(Cc2ccc(NS(=O)O)cc2)c2ccccc2c1=O
InChIInChI=1S/C16H15N3O3S/c1-19-16(20)14-5-3-2-4-13(14)15(17-19)10-11-6-8-12(9-7-11)18-23(21)22/h2-9,18H,10H2,1H3,(H,21,22)
InChIKeyQWJOKKRZCODOMI-UHFFFAOYSA-N
XLogP2.07
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dichlorophenyl)methyl]-2-methylphthalazin-1-one
CID 15959114
4-ethyl-2-methylphthalazin-1-one
CID 58923354
4-(aminomethyl)-2-methylphthalazin-1-one
CID 589800
4-benzyl-2,6-dimethylphthalazin-1-one
CID 15959130
4-benzyl-6,7-dichloro-2-methylphthalazin-1-one
CID 15959100
2-methyl-N-[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]propanamide
CID 30754178
N-(2-hydroxyphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 17400514
1-(4-fluorophenyl)-3-[(3-methyl-4-oxophthalazin-1-yl)methyl]urea
CID 90490062
5-bromo-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]furan-2-carboxamide
CID 90490004
4-benzyl-2-ethylphthalazin-1-one
CID 18336950
N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1-phenylmethanesulfonamide
CID 71779496
N-(4-ethoxyphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 7578327

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-4-[[4-(sulfinoamino)phenyl]methyl]phthalazine?
The IUPAC name of 2-methyl-1-oxo-4-[[4-(sulfinoamino)phenyl]methyl]phthalazine (CID 166523668) is 2-methyl-1-oxo-4-[[4-(sulfinoamino)phenyl]methyl]phthalazine.
What is the SMILES notation for 2-methyl-1-oxo-4-[[4-(sulfinoamino)phenyl]methyl]phthalazine?
The canonical SMILES for 2-methyl-1-oxo-4-[[4-(sulfinoamino)phenyl]methyl]phthalazine is Cn1nc(Cc2ccc(NS(=O)O)cc2)c2ccccc2c1=O.
What is the InChIKey of 2-methyl-1-oxo-4-[[4-(sulfinoamino)phenyl]methyl]phthalazine?
The InChIKey is QWJOKKRZCODOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-19-16(20)14-5-3-2-4-13(14)15(17-19)10-11-6-8-12(9-7-11)18-23(21)22/h2-9,18H,10H2,1H3,(H,21,22).
What are the key properties of 2-methyl-1-oxo-4-[[4-(sulfinoamino)phenyl]methyl]phthalazine?
2-methyl-1-oxo-4-[[4-(sulfinoamino)phenyl]methyl]phthalazine has a molecular weight of 329.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxo-4-[[4-(sulfinoamino)phenyl]methyl]phthalazine is sourced from PubChem (CID 166523668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).