1-oxo-4-[4-[(1R)-1-(sulfinatoamino)ethyl]phenyl]-2H-phthalazine;hydrochloride

C16H15ClN3O3S- — CID 166523645

IUPAC1-oxo-4-[4-[(1R)-1-(sulfinatoamino)ethyl]phenyl]-2H-phthalazine;hydrochloride
SMILESC[C@@H](NS(=O)[O-])c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1.Cl
InChIInChI=1S/C16H15N3O3S.ClH/c1-10(19-23(21)22)11-6-8-12(9-7-11)15-13-4-2-3-5-14(13)16(20)18-17-15;/h2-10,19H,1H3,(H,18,20)(H,21,22);1H/p-1/t10-;/m1./s1
InChIKeyIRTZGXBPGJLBIE-HNCPQSOCSA-M
MW364.83 g/mol
LogP2.46
Rot. Bonds4

About 1-oxo-4-[4-[(1R)-1-(sulfinatoamino)ethyl]phenyl]-2H-phthalazine;hydrochloride

1-oxo-4-[4-[(1R)-1-(sulfinatoamino)ethyl]phenyl]-2H-phthalazine;hydrochloride (PubChem CID 166523645) has the molecular formula C16H15ClN3O3S- and a molecular weight of 364.83 g/mol. Its IUPAC name is 1-oxo-4-[4-[(1R)-1-(sulfinatoamino)ethyl]phenyl]-2H-phthalazine;hydrochloride.

Molecular Properties

Compound Name1-oxo-4-[4-[(1R)-1-(sulfinatoamino)ethyl]phenyl]-2H-phthalazine;hydrochloride
PubChem CID166523645
Molecular FormulaC16H15ClN3O3S-
Molecular Weight364.83 g/mol
Exact Mass364.05
IUPAC Name1-oxo-4-[4-[(1R)-1-(sulfinatoamino)ethyl]phenyl]-2H-phthalazine;hydrochloride
SMILESC[C@@H](NS(=O)[O-])c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1.Cl
InChIInChI=1S/C16H15N3O3S.ClH/c1-10(19-23(21)22)11-6-8-12(9-7-11)15-13-4-2-3-5-14(13)16(20)18-17-15;/h2-10,19H,1H3,(H,18,20)(H,21,22);1H/p-1/t10-;/m1./s1
InChIKeyIRTZGXBPGJLBIE-HNCPQSOCSA-M
XLogP2.46
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.46
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-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine
CID 166523602
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one
CID 67216679
4-(4-pyridin-4-ylphenyl)-2H-phthalazin-1-one
CID 110187221
4-[4-[(2-hydroxy-3-phenylpropyl)amino]phenyl]-2H-phthalazin-1-one
CID 139531391
4-(3-chloro-4-methylphenyl)-2H-phthalazin-1-one
CID 106520396
4-[4-[[methyl(sulfino)amino]methyl]phenyl]-1-oxo-2H-phthalazine
CID 166523603
4-(4-butylphenyl)-2H-phthalazin-1-one
CID 28901933
bis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride
CID 175772507
4-[3-(4-phenylphenyl)butylamino]-2H-phthalazin-1-one
CID 57187982
silver 4-oxo-3H-phthalazin-1-olate
CID 90482828
1-oxo-4-[4-[2-(sulfamoylamino)propan-2-yl]phenyl]-2H-phthalazine
CID 157040153

Frequently Asked Questions

What is the IUPAC name of 1-oxo-4-[4-[(1R)-1-(sulfinatoamino)ethyl]phenyl]-2H-phthalazine;hydrochloride?
The IUPAC name of 1-oxo-4-[4-[(1R)-1-(sulfinatoamino)ethyl]phenyl]-2H-phthalazine;hydrochloride (CID 166523645) is 1-oxo-4-[4-[(1R)-1-(sulfinatoamino)ethyl]phenyl]-2H-phthalazine;hydrochloride.
What is the SMILES notation for 1-oxo-4-[4-[(1R)-1-(sulfinatoamino)ethyl]phenyl]-2H-phthalazine;hydrochloride?
The canonical SMILES for 1-oxo-4-[4-[(1R)-1-(sulfinatoamino)ethyl]phenyl]-2H-phthalazine;hydrochloride is C[C@@H](NS(=O)[O-])c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1.Cl.
What is the InChIKey of 1-oxo-4-[4-[(1R)-1-(sulfinatoamino)ethyl]phenyl]-2H-phthalazine;hydrochloride?
The InChIKey is IRTZGXBPGJLBIE-HNCPQSOCSA-M. The full InChI is InChI=1S/C16H15N3O3S.ClH/c1-10(19-23(21)22)11-6-8-12(9-7-11)15-13-4-2-3-5-14(13)16(20)18-17-15;/h2-10,19H,1H3,(H,18,20)(H,21,22);1H/p-1/t10-;/m1./s1.
What are the key properties of 1-oxo-4-[4-[(1R)-1-(sulfinatoamino)ethyl]phenyl]-2H-phthalazine;hydrochloride?
1-oxo-4-[4-[(1R)-1-(sulfinatoamino)ethyl]phenyl]-2H-phthalazine;hydrochloride has a molecular weight of 364.83 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-4-[4-[(1R)-1-(sulfinatoamino)ethyl]phenyl]-2H-phthalazine;hydrochloride is sourced from PubChem (CID 166523645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).