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

C21H17N3O3S — CID 1345082

IUPAC2-methyl-5-(4-oxo-3H-phthalazin-1-yl)-N-phenylbenzenesulfonamide
SMILESCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C21H17N3O3S/c1-14-11-12-15(20-17-9-5-6-10-18(17)21(25)23-22-20)13-19(14)28(26,27)24-16-7-3-2-4-8-16/h2-13,24H,1H3,(H,23,25)
InChIKeyJRHSQCMKXBCIHP-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.70
Rot. Bonds4

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

2-methyl-5-(4-oxo-3H-phthalazin-1-yl)-N-phenylbenzenesulfonamide (PubChem CID 1345082) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-methyl-5-(4-oxo-3H-phthalazin-1-yl)-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-(4-oxo-3H-phthalazin-1-yl)-N-phenylbenzenesulfonamide
PubChem CID1345082
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name2-methyl-5-(4-oxo-3H-phthalazin-1-yl)-N-phenylbenzenesulfonamide
SMILESCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C21H17N3O3S/c1-14-11-12-15(20-17-9-5-6-10-18(17)21(25)23-22-20)13-19(14)28(26,27)24-16-7-3-2-4-8-16/h2-13,24H,1H3,(H,23,25)
InChIKeyJRHSQCMKXBCIHP-UHFFFAOYSA-N
XLogP3.70
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxyphenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
CID 25043571
N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
CID 1073223
N-(3-chlorophenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611882
4-(3-chloro-4-methylphenyl)-2H-phthalazin-1-one
CID 106520396
N-[4-[[2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]sulfonylamino]phenyl]acetamide
CID 46263626
1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride
CID 157040157
2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride
CID 12850964
2,5-dimethyl-N-(4-phenylphenyl)benzenesulfonamide
CID 925055
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide
CID 23449679
2,4,5-trimethyl-N-phenylbenzenesulfonamide
CID 35725783
2-methyl-N-phenylbenzenesulfonamide
CID 3017048
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-oxo-3H-phthalazin-1-yl)-N-phenylbenzenesulfonamide?
The IUPAC name of 2-methyl-5-(4-oxo-3H-phthalazin-1-yl)-N-phenylbenzenesulfonamide (CID 1345082) is 2-methyl-5-(4-oxo-3H-phthalazin-1-yl)-N-phenylbenzenesulfonamide.
What is the SMILES notation for 2-methyl-5-(4-oxo-3H-phthalazin-1-yl)-N-phenylbenzenesulfonamide?
The canonical SMILES for 2-methyl-5-(4-oxo-3H-phthalazin-1-yl)-N-phenylbenzenesulfonamide is Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccccc1.
What is the InChIKey of 2-methyl-5-(4-oxo-3H-phthalazin-1-yl)-N-phenylbenzenesulfonamide?
The InChIKey is JRHSQCMKXBCIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-14-11-12-15(20-17-9-5-6-10-18(17)21(25)23-22-20)13-19(14)28(26,27)24-16-7-3-2-4-8-16/h2-13,24H,1H3,(H,23,25).
What are the key properties of 2-methyl-5-(4-oxo-3H-phthalazin-1-yl)-N-phenylbenzenesulfonamide?
2-methyl-5-(4-oxo-3H-phthalazin-1-yl)-N-phenylbenzenesulfonamide has a molecular weight of 391.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-oxo-3H-phthalazin-1-yl)-N-phenylbenzenesulfonamide is sourced from PubChem (CID 1345082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).