4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one

C20H19ClN4O5S — CID 2482453

IUPAC4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C20H19ClN4O5S/c1-30-16-7-6-13(21)12-17(16)31(28,29)25-10-8-24(9-11-25)20(27)18-14-4-2-3-5-15(14)19(26)23-22-18/h2-7,12H,8-11H2,1H3,(H,23,26)
InChIKeyZSTRZMSFQQPZNL-UHFFFAOYSA-N
MW462.92 g/mol
LogP1.73
Rot. Bonds4

About 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one

4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one (PubChem CID 2482453) has the molecular formula C20H19ClN4O5S and a molecular weight of 462.92 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one
PubChem CID2482453
Molecular FormulaC20H19ClN4O5S
Molecular Weight462.92 g/mol
Exact Mass462.08
IUPAC Name4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C20H19ClN4O5S/c1-30-16-7-6-13(21)12-17(16)31(28,29)25-10-8-24(9-11-25)20(27)18-14-4-2-3-5-15(14)19(26)23-22-18/h2-7,12H,8-11H2,1H3,(H,23,26)
InChIKeyZSTRZMSFQQPZNL-UHFFFAOYSA-N
XLogP1.73
TPSA112.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2496789
4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2557287
(5-chloro-2-methoxyphenyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26757252
1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(methylamino)ethanone
CID 120705100
[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 110818768
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26898924
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 8799910
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 41499008
(3-chlorophenyl)-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 108567986
4-(5-chloro-2-methoxyphenyl)sulfonylthiomorpholine
CID 27241340
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 46684946

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one (CID 2482453) is 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one is COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1.
What is the InChIKey of 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one?
The InChIKey is ZSTRZMSFQQPZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O5S/c1-30-16-7-6-13(21)12-17(16)31(28,29)25-10-8-24(9-11-25)20(27)18-14-4-2-3-5-15(14)19(26)23-22-18/h2-7,12H,8-11H2,1H3,(H,23,26).
What are the key properties of 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one?
4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one has a molecular weight of 462.92 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 2482453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).