ethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate

C13H17N3O4S — CID 78991615

IUPACethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate
SMILESCCOC(=O)CCS(=O)(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C13H17N3O4S/c1-2-20-13(17)7-8-21(18,19)14-9-12-15-10-5-3-4-6-11(10)16-12/h3-6,14H,2,7-9H2,1H3,(H,15,16)
InChIKeyYAQJTMRMYIVCEG-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.94
Rot. Bonds7

About ethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate

ethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate (PubChem CID 78991615) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate
PubChem CID78991615
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Nameethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate
SMILESCCOC(=O)CCS(=O)(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C13H17N3O4S/c1-2-20-13(17)7-8-21(18,19)14-9-12-15-10-5-3-4-6-11(10)16-12/h3-6,14H,2,7-9H2,1H3,(H,15,16)
InChIKeyYAQJTMRMYIVCEG-UHFFFAOYSA-N
XLogP0.94
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate
CID 78991617
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methyl 2-(1H-benzimidazol-2-ylmethylsulfamoyl)acetate
CID 78991650
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ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
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ethyl N-[2-(1H-benzimidazol-2-yl)ethylsulfamoyl]carbamate
CID 114464444
ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate
CID 110461546
methyl 2-[2-(1H-benzimidazol-2-yl)ethylsulfamoyl]acetate
CID 61456840
1H-benzimidazol-2-ylmethyl propanoate
CID 20738516
ethyl 3-(1H-benzimidazol-2-ylmethyl)-3-methylpentanoate
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CID 43042112

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate?
The IUPAC name of ethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate (CID 78991615) is ethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate.
What is the SMILES notation for ethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate?
The canonical SMILES for ethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate is CCOC(=O)CCS(=O)(=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of ethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate?
The InChIKey is YAQJTMRMYIVCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-2-20-13(17)7-8-21(18,19)14-9-12-15-10-5-3-4-6-11(10)16-12/h3-6,14H,2,7-9H2,1H3,(H,15,16).
What are the key properties of ethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate?
ethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate has a molecular weight of 311.36 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate is sourced from PubChem (CID 78991615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).