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

C21H26N6O4S — CID 122295069

IUPAC4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
SMILESCc1cc(N2CCCC2)nc(NCCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)n1
InChIInChI=1S/C21H26N6O4S/c1-15-14-18(26-12-2-3-13-26)25-21(24-15)22-10-11-23-32(30,31)17-6-4-16(5-7-17)27-19(28)8-9-20(27)29/h4-7,14,23H,2-3,8-13H2,1H3,(H,22,24,25)
InChIKeyWBMDGZXDMMUXIO-UHFFFAOYSA-N
MW458.54 g/mol
LogP1.43
Rot. Bonds8

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

4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide (PubChem CID 122295069) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
PubChem CID122295069
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
SMILESCc1cc(N2CCCC2)nc(NCCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)n1
InChIInChI=1S/C21H26N6O4S/c1-15-14-18(26-12-2-3-13-26)25-21(24-15)22-10-11-23-32(30,31)17-6-4-16(5-7-17)27-19(28)8-9-20(27)29/h4-7,14,23H,2-3,8-13H2,1H3,(H,22,24,25)
InChIKeyWBMDGZXDMMUXIO-UHFFFAOYSA-N
XLogP1.43
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.43
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-methyl-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075504
4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295039
2,4-dimethyl-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075374
2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295080
2-[2-(dimethylsulfamoylamino)ethylamino]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 121075493
1-(4-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
CID 122295053
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propane-1-sulfonamide
CID 121075385
2-methoxy-5-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075469
1,2-dimethyl-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122294548
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122328122
5-chloro-2-methoxy-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122294543
4-butoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075509

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide (CID 122295069) is 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide is Cc1cc(N2CCCC2)nc(NCCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)n1.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is WBMDGZXDMMUXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-15-14-18(26-12-2-3-13-26)25-21(24-15)22-10-11-23-32(30,31)17-6-4-16(5-7-17)27-19(28)8-9-20(27)29/h4-7,14,23H,2-3,8-13H2,1H3,(H,22,24,25).
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide?
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 458.54 g/mol, XLogP of 1.43, 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-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122295069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).