[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

C23H30N4O6S — CID 55936325

IUPAC[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCCn1c(COC(=O)[C@H](C)N2C(=O)C3CCCCC3C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H30N4O6S/c1-5-26-19-11-10-15(34(31,32)25(3)4)12-18(19)24-20(26)13-33-23(30)14(2)27-21(28)16-8-6-7-9-17(16)22(27)29/h10-12,14,16-17H,5-9,13H2,1-4H3/t14-,16?,17?/m0/s1
InChIKeyMEKWGJIJLMDCIS-OOHWJJMZSA-N
MW490.58 g/mol
LogP1.91
Rot. Bonds7

About [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 55936325) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID55936325
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCCn1c(COC(=O)[C@H](C)N2C(=O)C3CCCCC3C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H30N4O6S/c1-5-26-19-11-10-15(34(31,32)25(3)4)12-18(19)24-20(26)13-33-23(30)14(2)27-21(28)16-8-6-7-9-17(16)22(27)29/h10-12,14,16-17H,5-9,13H2,1-4H3/t14-,16?,17?/m0/s1
InChIKeyMEKWGJIJLMDCIS-OOHWJJMZSA-N
XLogP1.91
TPSA118.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl cyclopentanecarboxylate
CID 8011839
[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55929454
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-benzamidopropanoate
CID 24684554
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate
CID 30000662
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl cyclohex-3-ene-1-carboxylate
CID 46814865
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl pyridine-2-carboxylate
CID 18193380
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 55533205
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-benzylbenzoate
CID 16560205
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 55536998
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55926521
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 39903491
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-amino-4-chlorobenzoate
CID 30018010

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 55936325) is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is CCn1c(COC(=O)[C@H](C)N2C(=O)C3CCCCC3C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is MEKWGJIJLMDCIS-OOHWJJMZSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-5-26-19-11-10-15(34(31,32)25(3)4)12-18(19)24-20(26)13-33-23(30)14(2)27-21(28)16-8-6-7-9-17(16)22(27)29/h10-12,14,16-17H,5-9,13H2,1-4H3/t14-,16?,17?/m0/s1.
What are the key properties of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 490.58 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 55936325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).