4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C21H22N6O4S — CID 122308771

IUPAC4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C21H22N6O4S/c1-15-24-18(14-19(25-15)26-12-2-3-13-26)22-10-11-23-32(30,31)17-6-4-16(5-7-17)27-20(28)8-9-21(27)29/h2-7,12-14,23H,8-11H2,1H3,(H,22,24,25)
InChIKeyDKDQGVJKZARAOP-UHFFFAOYSA-N
MW454.51 g/mol
LogP1.62
Rot. Bonds8

About 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 122308771) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID122308771
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C21H22N6O4S/c1-15-24-18(14-19(25-15)26-12-2-3-13-26)22-10-11-23-32(30,31)17-6-4-16(5-7-17)27-20(28)8-9-21(27)29/h2-7,12-14,23H,8-11H2,1H3,(H,22,24,25)
InChIKeyDKDQGVJKZARAOP-UHFFFAOYSA-N
XLogP1.62
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308806
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122290051
4-[2-(dimethylsulfamoylamino)ethylamino]-2-methyl-6-pyrrol-1-ylpyrimidine
CID 122308533
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 122289789
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122328122
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295069
5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308758
1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 122308729
4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 22695565
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 121074870
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]benzenesulfonamide
CID 110415642
N-[[5-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide
CID 122308770

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 122308771) is 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is Cc1nc(NCCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc(-n2cccc2)n1.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is DKDQGVJKZARAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-15-24-18(14-19(25-15)26-12-2-3-13-26)22-10-11-23-32(30,31)17-6-4-16(5-7-17)27-20(28)8-9-21(27)29/h2-7,12-14,23H,8-11H2,1H3,(H,22,24,25).
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 454.51 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122308771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).