[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

C22H28N4O6S — CID 55926521

IUPAC[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCCn1c(COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H28N4O6S/c1-6-26-17-10-9-15(33(29,30)25(4)5)12-16(17)23-19(26)13-32-22(28)20(14(2)3)24-21(27)18-8-7-11-31-18/h7-12,14,20H,6,13H2,1-5H3,(H,24,27)/t20-/m0/s1
InChIKeySTFBTYLGRRZCEL-FQEVSTJZSA-N
MW476.56 g/mol
LogP2.40
Rot. Bonds9

About [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (PubChem CID 55926521) has the molecular formula C22H28N4O6S and a molecular weight of 476.56 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
PubChem CID55926521
Molecular FormulaC22H28N4O6S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCCn1c(COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H28N4O6S/c1-6-26-17-10-9-15(33(29,30)25(4)5)12-16(17)23-19(26)13-32-22(28)20(14(2)3)24-21(27)18-8-7-11-31-18/h7-12,14,20H,6,13H2,1-5H3,(H,24,27)/t20-/m0/s1
InChIKeySTFBTYLGRRZCEL-FQEVSTJZSA-N
XLogP2.40
TPSA123.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55926949
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-(furan-2-carbonylamino)benzoate
CID 27764250
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-benzamidopropanoate
CID 24684554
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[4-(furan-2-yl)butan-2-yl]propanamide
CID 55450745
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-benzylbenzoate
CID 16560205
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate
CID 30000662
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl pyridine-2-carboxylate
CID 18193380
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl cyclopentanecarboxylate
CID 8011839
[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-ethylbenzimidazol-2-yl]methyl 3-(methanesulfonamido)benzoate
CID 16560292
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]propanamide
CID 43031448
(2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid
CID 119243818

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (CID 55926521) is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The canonical SMILES for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is CCn1c(COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The InChIKey is STFBTYLGRRZCEL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N4O6S/c1-6-26-17-10-9-15(33(29,30)25(4)5)12-16(17)23-19(26)13-32-22(28)20(14(2)3)24-21(27)18-8-7-11-31-18/h7-12,14,20H,6,13H2,1-5H3,(H,24,27)/t20-/m0/s1.
What are the key properties of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate has a molecular weight of 476.56 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 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-(furan-2-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 55926521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).