4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one

C23H26N4O4S — CID 2528308

IUPAC4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C(C)C)c(=O)c4ccccc34)CC2)cc1
InChIInChI=1S/C23H26N4O4S/c1-16(2)27-22(28)20-7-5-4-6-19(20)21(24-27)23(29)25-12-14-26(15-13-25)32(30,31)18-10-8-17(3)9-11-18/h4-11,16H,12-15H2,1-3H3
InChIKeyJUQUBNXAZWHSQB-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.43
Rot. Bonds4

About 4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one

4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one (PubChem CID 2528308) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
PubChem CID2528308
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C(C)C)c(=O)c4ccccc34)CC2)cc1
InChIInChI=1S/C23H26N4O4S/c1-16(2)27-22(28)20-7-5-4-6-19(20)21(24-27)23(29)25-12-14-26(15-13-25)32(30,31)18-10-8-17(3)9-11-18/h4-11,16H,12-15H2,1-3H3
InChIKeyJUQUBNXAZWHSQB-UHFFFAOYSA-N
XLogP2.43
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one
CID 2551523
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 55428768
4-(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 55563618
4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 2710661
4-[4-(4-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 139008351
4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 78769386
4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 51545065
4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78848532
4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 4828065
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78781351
4-(4-methoxypiperidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 56810545
(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
The IUPAC name of 4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one (CID 2528308) is 4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
The canonical SMILES for 4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C(C)C)c(=O)c4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
The InChIKey is JUQUBNXAZWHSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-16(2)27-22(28)20-7-5-4-6-19(20)21(24-27)23(29)25-12-14-26(15-13-25)32(30,31)18-10-8-17(3)9-11-18/h4-11,16H,12-15H2,1-3H3.
What are the key properties of 4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one has a molecular weight of 454.55 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 2528308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).