2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one

C26H26N4O3S — CID 1301285

IUPAC2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one
SMILESCc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H26N4O3S/c1-19-12-13-20(25-22-10-6-7-11-23(22)26(31)28(2)27-25)18-24(19)34(32,33)30-16-14-29(15-17-30)21-8-4-3-5-9-21/h3-13,18H,14-17H2,1-2H3
InChIKeyCTJGSLRQIYINFM-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.42
Rot. Bonds4

About 2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one

2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one (PubChem CID 1301285) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one
PubChem CID1301285
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one
SMILESCc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H26N4O3S/c1-19-12-13-20(25-22-10-6-7-11-23(22)26(31)28(2)27-25)18-24(19)34(32,33)30-16-14-29(15-17-30)21-8-4-3-5-9-21/h3-13,18H,14-17H2,1-2H3
InChIKeyCTJGSLRQIYINFM-UHFFFAOYSA-N
XLogP3.42
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one
CID 1080067
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2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1,3-thiazole
CID 20974218
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one
CID 38954975
N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)benzenesulfonamide
CID 3152386
2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one
CID 663051
6-(3-methyl-4-oxophthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 163947548
[3-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]-morpholin-4-ylmethanone
CID 50823388
2-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 20897639
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole
CID 20958920
1-(2,4-dibromo-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 50876773
6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-propyl-[1,2,4]triazolo[3,4-a]phthalazine
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one (CID 1301285) is 2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one is Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one?
The InChIKey is CTJGSLRQIYINFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-19-12-13-20(25-22-10-6-7-11-23(22)26(31)28(2)27-25)18-24(19)34(32,33)30-16-14-29(15-17-30)21-8-4-3-5-9-21/h3-13,18H,14-17H2,1-2H3.
What are the key properties of 2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one?
2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one has a molecular weight of 474.59 g/mol, XLogP of 3.42, 4 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-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one is sourced from PubChem (CID 1301285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).