[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate

C24H26N4O6S — CID 16502593

IUPAC[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O
InChIInChI=1S/C24H26N4O6S/c1-2-12-28-23(30)20-11-4-3-10-19(20)22(26-28)24(31)34-16-21(29)25-17-8-7-9-18(15-17)35(32,33)27-13-5-6-14-27/h3-4,7-11,15H,2,5-6,12-14,16H2,1H3,(H,25,29)
InChIKeyRSGWNYNOZJPDFP-UHFFFAOYSA-N
MW498.56 g/mol
LogP2.39
Rot. Bonds8

About [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate

[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 16502593) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID16502593
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Name[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O
InChIInChI=1S/C24H26N4O6S/c1-2-12-28-23(30)20-11-4-3-10-19(20)22(26-28)24(31)34-16-21(29)25-17-8-7-9-18(15-17)35(32,33)27-13-5-6-14-27/h3-4,7-11,15H,2,5-6,12-14,16H2,1H3,(H,25,29)
InChIKeyRSGWNYNOZJPDFP-UHFFFAOYSA-N
XLogP2.39
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 52.39
H-Bond Donors ≤ 51
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
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502557
[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502552
[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602956
[2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502867
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
[2-(3-methylanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7270722
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502915
[2-(3-cyanoanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502881
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502559
[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325149
2-ethoxy-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 35728244

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate (CID 16502593) is [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is RSGWNYNOZJPDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-2-12-28-23(30)20-11-4-3-10-19(20)22(26-28)24(31)34-16-21(29)25-17-8-7-9-18(15-17)35(32,33)27-13-5-6-14-27/h3-4,7-11,15H,2,5-6,12-14,16H2,1H3,(H,25,29).
What are the key properties of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 16502593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).