2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one

C20H22N4O4S2 — CID 2551523

IUPAC2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one
SMILESCC(C)n1nc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2c1=O
InChIInChI=1S/C20H22N4O4S2/c1-14(2)24-19(25)16-7-4-3-6-15(16)18(21-24)20(26)22-9-11-23(12-10-22)30(27,28)17-8-5-13-29-17/h3-8,13-14H,9-12H2,1-2H3
InChIKeyWEPSEBCMKGSBPJ-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.19
Rot. Bonds4

About 2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one

2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one (PubChem CID 2551523) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one.

Molecular Properties

Compound Name2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one
PubChem CID2551523
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one
SMILESCC(C)n1nc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2c1=O
InChIInChI=1S/C20H22N4O4S2/c1-14(2)24-19(25)16-7-4-3-6-15(16)18(21-24)20(26)22-9-11-23(12-10-22)30(27,28)17-8-5-13-29-17/h3-8,13-14H,9-12H2,1-2H3
InChIKeyWEPSEBCMKGSBPJ-UHFFFAOYSA-N
XLogP2.19
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 2528308
4-(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 55563618
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 55428768
4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 78769386
2-propan-2-yl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phthalazin-1-one
CID 51306307
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-chloro-1-methylpyrazol-3-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 19279155
4-(4-methoxypiperidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 56810545
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78781351
2-propan-2-yl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 138999284
2-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)chromen-4-one
CID 9496445

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one?
The IUPAC name of 2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one (CID 2551523) is 2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one.
What is the SMILES notation for 2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one?
The canonical SMILES for 2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one is CC(C)n1nc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2c1=O.
What is the InChIKey of 2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one?
The InChIKey is WEPSEBCMKGSBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-14(2)24-19(25)16-7-4-3-6-15(16)18(21-24)20(26)22-9-11-23(12-10-22)30(27,28)17-8-5-13-29-17/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one?
2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one has a molecular weight of 446.55 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one is sourced from PubChem (CID 2551523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).