(5-methyl-2-oxooxolan-3-yl) 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

C18H23N3O6S — CID 55378603

IUPAC(5-methyl-2-oxooxolan-3-yl) 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCC1CC(OC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)C(=O)O1
InChIInChI=1S/C18H23N3O6S/c1-11-9-15(18(23)26-11)27-17(22)8-7-16-19-13-10-12(28(24,25)20(2)3)5-6-14(13)21(16)4/h5-6,10-11,15H,7-9H2,1-4H3
InChIKeyUDPDPCAOLOPTSI-UHFFFAOYSA-N
MW409.46 g/mol
LogP1.00
Rot. Bonds6

About (5-methyl-2-oxooxolan-3-yl) 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

(5-methyl-2-oxooxolan-3-yl) 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (PubChem CID 55378603) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is (5-methyl-2-oxooxolan-3-yl) 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.

Molecular Properties

Compound Name(5-methyl-2-oxooxolan-3-yl) 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
PubChem CID55378603
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name(5-methyl-2-oxooxolan-3-yl) 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCC1CC(OC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)C(=O)O1
InChIInChI=1S/C18H23N3O6S/c1-11-9-15(18(23)26-11)27-17(22)8-7-16-19-13-10-12(28(24,25)20(2)3)5-6-14(13)21(16)4/h5-6,10-11,15H,7-9H2,1-4H3
InChIKeyUDPDPCAOLOPTSI-UHFFFAOYSA-N
XLogP1.00
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxooxolan-3-yl) 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The IUPAC name of (5-methyl-2-oxooxolan-3-yl) 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (CID 55378603) is (5-methyl-2-oxooxolan-3-yl) 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.
What is the SMILES notation for (5-methyl-2-oxooxolan-3-yl) 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The canonical SMILES for (5-methyl-2-oxooxolan-3-yl) 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is CC1CC(OC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)C(=O)O1.
What is the InChIKey of (5-methyl-2-oxooxolan-3-yl) 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The InChIKey is UDPDPCAOLOPTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-11-9-15(18(23)26-11)27-17(22)8-7-16-19-13-10-12(28(24,25)20(2)3)5-6-14(13)21(16)4/h5-6,10-11,15H,7-9H2,1-4H3.
What are the key properties of (5-methyl-2-oxooxolan-3-yl) 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
(5-methyl-2-oxooxolan-3-yl) 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate has a molecular weight of 409.46 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxooxolan-3-yl) 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is sourced from PubChem (CID 55378603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).