N-(4-hydroxyphenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide

C21H17N3O4S — CID 25043571

IUPACN-(4-hydroxyphenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccc(O)cc1
InChIInChI=1S/C21H17N3O4S/c1-13-6-7-14(20-17-4-2-3-5-18(17)21(26)23-22-20)12-19(13)29(27,28)24-15-8-10-16(25)11-9-15/h2-12,24-25H,1H3,(H,23,26)
InChIKeyMTEFHYJOABWREJ-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.40
Rot. Bonds4

About N-(4-hydroxyphenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide

N-(4-hydroxyphenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide (PubChem CID 25043571) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
PubChem CID25043571
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC NameN-(4-hydroxyphenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
SMILESCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccc(O)cc1
InChIInChI=1S/C21H17N3O4S/c1-13-6-7-14(20-17-4-2-3-5-18(17)21(26)23-22-20)12-19(13)29(27,28)24-15-8-10-16(25)11-9-15/h2-12,24-25H,1H3,(H,23,26)
InChIKeyMTEFHYJOABWREJ-UHFFFAOYSA-N
XLogP3.40
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-(4-oxo-3H-phthalazin-1-yl)-N-phenylbenzenesulfonamide
CID 1345082
N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
CID 1073223
N-[4-[[2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]sulfonylamino]phenyl]acetamide
CID 46263626
4-(3-chloro-4-methylphenyl)-2H-phthalazin-1-one
CID 106520396
N-(3-chlorophenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611882
2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride
CID 12850964
2,5-dimethyl-N-(4-phenylphenyl)benzenesulfonamide
CID 925055
1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride
CID 157040157
N-[3-(3-amino-4-methylphenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide
CID 22567262
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide
CID 23449679
4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one
CID 83046007
4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one
CID 52940422

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
The IUPAC name of N-(4-hydroxyphenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide (CID 25043571) is N-(4-hydroxyphenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-(4-hydroxyphenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide is Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccc(O)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
The InChIKey is MTEFHYJOABWREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-13-6-7-14(20-17-4-2-3-5-18(17)21(26)23-22-20)12-19(13)29(27,28)24-15-8-10-16(25)11-9-15/h2-12,24-25H,1H3,(H,23,26).
What are the key properties of N-(4-hydroxyphenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide?
N-(4-hydroxyphenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide has a molecular weight of 407.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 25043571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).