2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one

C20H21N3O4S — CID 1080067

IUPAC2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one
SMILESCc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H21N3O4S/c1-14-7-8-15(13-18(14)28(25,26)23-9-11-27-12-10-23)19-16-5-3-4-6-17(16)20(24)22(2)21-19/h3-8,13H,9-12H2,1-2H3
InChIKeyXEBHSVHYYYFZLH-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.93
Rot. Bonds3

About 2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one

2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one (PubChem CID 1080067) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one
PubChem CID1080067
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one
SMILESCc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H21N3O4S/c1-14-7-8-15(13-18(14)28(25,26)23-9-11-27-12-10-23)19-16-5-3-4-6-17(16)20(24)22(2)21-19/h3-8,13H,9-12H2,1-2H3
InChIKeyXEBHSVHYYYFZLH-UHFFFAOYSA-N
XLogP1.93
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one
CID 1301285
2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one
CID 663051
2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)-N-(1-phenylethyl)benzenesulfonamide
CID 2937094
methyl 2-[4-[[2-[4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate
CID 4314030
4-[2-methyl-5-(5-phenylfuran-3-yl)phenyl]sulfonylmorpholine
CID 163403584
4-[2-methyl-5-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylmorpholine
CID 163403555
4-[5-[4-(3-chloro-5-methylphenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine;4-[5-[4-(3,5-dichlorophenyl)sulfanylphthalazin-1-yl]-2-methylphenyl]sulfonylmorpholine
CID 161213363
N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide
CID 3152386
4-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfonylmorpholine
CID 1252182
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylmorpholine
CID 53054322
6-(3-methyl-4-oxophthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 163947548
4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine
CID 1097196

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one?
The IUPAC name of 2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one (CID 1080067) is 2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one?
The canonical SMILES for 2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one is Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one?
The InChIKey is XEBHSVHYYYFZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14-7-8-15(13-18(14)28(25,26)23-9-11-27-12-10-23)19-16-5-3-4-6-17(16)20(24)22(2)21-19/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one?
2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one has a molecular weight of 399.47 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one is sourced from PubChem (CID 1080067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).