[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C22H21N3O6S — CID 55309003

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H21N3O6S/c1-24-21(27)18-7-3-2-6-17(18)20(23-24)22(28)31-14-19(26)15-8-10-16(11-9-15)32(29,30)25-12-4-5-13-25/h2-3,6-11H,4-5,12-14H2,1H3
InChIKeyIGHQLKRACIVCCY-UHFFFAOYSA-N
MW455.49 g/mol
LogP1.76
Rot. Bonds6

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 55309003) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID55309003
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H21N3O6S/c1-24-21(27)18-7-3-2-6-17(18)20(23-24)22(28)31-14-19(26)15-8-10-16(11-9-15)32(29,30)25-12-4-5-13-25/h2-3,6-11H,4-5,12-14H2,1H3
InChIKeyIGHQLKRACIVCCY-UHFFFAOYSA-N
XLogP1.76
TPSA115.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2085892
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CID 7675069
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-methylpyrrole-2-carboxylate
CID 7554263
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 55311088
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-oxochromene-2-carboxylate
CID 46788299
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (2R)-2-phenoxypropanoate
CID 8790952
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774413
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
CID 2640566
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate
CID 55459792
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
CID 2645986
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 55309003) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is IGHQLKRACIVCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-24-21(27)18-7-3-2-6-17(18)20(23-24)22(28)31-14-19(26)15-8-10-16(11-9-15)32(29,30)25-12-4-5-13-25/h2-3,6-11H,4-5,12-14H2,1H3.
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 55309003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).