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

C16H15N3O4S — CID 166523636

IUPAC7-methoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine
SMILESCOc1ccc2c(-c3ccc(CNS(=O)O)cc3)n[nH]c(=O)c2c1
InChIInChI=1S/C16H15N3O4S/c1-23-12-6-7-13-14(8-12)16(20)19-18-15(13)11-4-2-10(3-5-11)9-17-24(21)22/h2-8,17H,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyHQIYOFGXWUYDJB-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.83
Rot. Bonds5

About 7-methoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine

7-methoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine (PubChem CID 166523636) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 7-methoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine.

Molecular Properties

Compound Name7-methoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine
PubChem CID166523636
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name7-methoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine
SMILESCOc1ccc2c(-c3ccc(CNS(=O)O)cc3)n[nH]c(=O)c2c1
InChIInChI=1S/C16H15N3O4S/c1-23-12-6-7-13-14(8-12)16(20)19-18-15(13)11-4-2-10(3-5-11)9-17-24(21)22/h2-8,17H,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyHQIYOFGXWUYDJB-UHFFFAOYSA-N
XLogP1.83
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine
CID 166523640
7-methoxy-1-oxo-4-[4-[(sulfamoylamino)methyl]phenyl]-2H-phthalazine;hydrochloride
CID 157040020
7-methoxy-4-[4-(methylamino)phenyl]-2H-phthalazin-1-one
CID 175357159
tert-butyl N-[[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]methylsulfamoyl]carbamate
CID 157040016
1-(2-hydroxy-2-methylpropyl)-N-[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide
CID 90299261
4-[4-[[methyl(sulfino)amino]methyl]phenyl]-1-oxo-2H-phthalazine
CID 166523603
2-methoxy-5-[4-[(sulfinoamino)methyl]phenyl]-1,8-naphthyridine
CID 154630885
tert-butyl N-[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]carbamate;methane;methanol;methyl 5-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]benzoate
CID 159586984
7-methoxy-2-methyl-1-oxo-4-[4-[(sulfamoylamino)methyl]phenyl]phthalazine
CID 157040151
7-amino-4-[(4-methoxyphenyl)methyl]-2H-phthalazin-1-one
CID 69152626
4-chloro-1-[4-(chloromethyl)phenyl]-6-methoxyphthalazine
CID 86612230
4-(2-bromo-4-methoxyphenyl)-2H-phthalazin-1-one
CID 60787131

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine?
The IUPAC name of 7-methoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine (CID 166523636) is 7-methoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine.
What is the SMILES notation for 7-methoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine?
The canonical SMILES for 7-methoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine is COc1ccc2c(-c3ccc(CNS(=O)O)cc3)n[nH]c(=O)c2c1.
What is the InChIKey of 7-methoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine?
The InChIKey is HQIYOFGXWUYDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-23-12-6-7-13-14(8-12)16(20)19-18-15(13)11-4-2-10(3-5-11)9-17-24(21)22/h2-8,17H,9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 7-methoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine?
7-methoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine has a molecular weight of 345.38 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine is sourced from PubChem (CID 166523636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).