5-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]propyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole

C20H23N5O6S — CID 166425498

IUPAC5-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]propyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole
SMILESCN(CCC#N)S(=O)(=O)NCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H23N5O6S/c1-24(11-3-9-21)32(30,31)22-10-2-4-13-5-6-14-15(12-13)20(29)25(19(14)28)16-7-8-17(26)23-18(16)27/h5-6,12,16,22H,2-4,7-8,10-11H2,1H3,(H,23,26,27)
InChIKeyPDQKKYDWIAMVKV-UHFFFAOYSA-N
MW461.50 g/mol
LogP-0.30
Rot. Bonds9

About 5-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]propyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole

5-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]propyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole (PubChem CID 166425498) has the molecular formula C20H23N5O6S and a molecular weight of 461.50 g/mol. Its IUPAC name is 5-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]propyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole.

Molecular Properties

Compound Name5-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]propyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole
PubChem CID166425498
Molecular FormulaC20H23N5O6S
Molecular Weight461.50 g/mol
Exact Mass461.14
IUPAC Name5-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]propyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole
SMILESCN(CCC#N)S(=O)(=O)NCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H23N5O6S/c1-24(11-3-9-21)32(30,31)22-10-2-4-13-5-6-14-15(12-13)20(29)25(19(14)28)16-7-8-17(26)23-18(16)27/h5-6,12,16,22H,2-4,7-8,10-11H2,1H3,(H,23,26,27)
InChIKeyPDQKKYDWIAMVKV-UHFFFAOYSA-N
XLogP-0.30
TPSA156.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-3-methylthiophene-2-sulfonamide
CID 166425543
5-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 157474778
2-(2,6-dioxopiperidin-3-yl)-5-[[methyl-[3-(methylamino)propyl]amino]methyl]isoindole-1,3-dione
CID 167735217
5-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163540718
2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate
CID 161284436
N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,2-dimethylbut-3-ynamide
CID 166425439
N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-4-methylpiperazine-1-carboxamide
CID 167810312
2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate
CID 171566923
(2R,6S)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,6-dimethylmorpholine-4-carboxamide
CID 166425521
5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167717770
N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-3-pyrrol-1-ylbenzamide
CID 166425463
3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]propanoic acid
CID 146485046

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]propyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole?
The IUPAC name of 5-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]propyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole (CID 166425498) is 5-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]propyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole.
What is the SMILES notation for 5-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]propyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole?
The canonical SMILES for 5-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]propyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole is CN(CCC#N)S(=O)(=O)NCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 5-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]propyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole?
The InChIKey is PDQKKYDWIAMVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O6S/c1-24(11-3-9-21)32(30,31)22-10-2-4-13-5-6-14-15(12-13)20(29)25(19(14)28)16-7-8-17(26)23-18(16)27/h5-6,12,16,22H,2-4,7-8,10-11H2,1H3,(H,23,26,27).
What are the key properties of 5-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]propyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole?
5-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]propyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole has a molecular weight of 461.50 g/mol, XLogP of -0.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]propyl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole is sourced from PubChem (CID 166425498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).