[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

C25H30N4O5S — CID 41082910

IUPAC[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESCCn1c(COC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C25H30N4O5S/c1-4-29-22-11-10-20(35(32,33)27(2)3)15-21(22)26-23(29)17-34-25(31)19-14-24(30)28(16-19)13-12-18-8-6-5-7-9-18/h5-11,15,19H,4,12-14,16-17H2,1-3H3/t19-/m1/s1
InChIKeyFSKBUJPURLSSEL-LJQANCHMSA-N
MW498.61 g/mol
LogP2.44
Rot. Bonds9

About [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 41082910) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID41082910
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESCCn1c(COC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C25H30N4O5S/c1-4-29-22-11-10-20(35(32,33)27(2)3)15-21(22)26-23(29)17-34-25(31)19-14-24(30)28(16-19)13-12-18-8-6-5-7-9-18/h5-11,15,19H,4,12-14,16-17H2,1-3H3/t19-/m1/s1
InChIKeyFSKBUJPURLSSEL-LJQANCHMSA-N
XLogP2.44
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 39903491
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl cyclopentanecarboxylate
CID 8011839
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 45353541
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-benzylbenzoate
CID 16560205
[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 2-benzamidopropanoate
CID 24684554
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate
CID 30000662
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98237736
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98237737
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55936325
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 1-phenylcyclopentane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (CID 41082910) is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is CCn1c(COC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is FSKBUJPURLSSEL-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-4-29-22-11-10-20(35(32,33)27(2)3)15-21(22)26-23(29)17-34-25(31)19-14-24(30)28(16-19)13-12-18-8-6-5-7-9-18/h5-11,15,19H,4,12-14,16-17H2,1-3H3/t19-/m1/s1.
What are the key properties of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 498.61 g/mol, XLogP of 2.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 41082910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).