methyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate

C13H17N3O4S — CID 78991617

IUPACmethyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C13H17N3O4S/c1-20-13(17)7-4-8-21(18,19)14-9-12-15-10-5-2-3-6-11(10)16-12/h2-3,5-6,14H,4,7-9H2,1H3,(H,15,16)
InChIKeyYXEPYLBVHOXFNA-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.94
Rot. Bonds7

About methyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate

methyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate (PubChem CID 78991617) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate
PubChem CID78991617
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Namemethyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C13H17N3O4S/c1-20-13(17)7-4-8-21(18,19)14-9-12-15-10-5-2-3-6-11(10)16-12/h2-3,5-6,14H,4,7-9H2,1H3,(H,15,16)
InChIKeyYXEPYLBVHOXFNA-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 2-(1H-benzimidazol-2-ylmethylsulfamoyl)acetate
CID 78991650
ethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate
CID 78991615
methyl 6-(1H-benzimidazol-2-yl)hexanoate
CID 11265100
methyl 2-[2-(1H-benzimidazol-2-yl)ethylsulfamoyl]acetate
CID 61456840
methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate
CID 61457372
methyl 3-[2-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-4-yl]propanoate
CID 107039676
N-(1H-benzimidazol-2-ylmethyl)-2-methylbenzenesulfonamide
CID 79013941
methyl 4-(2-pyridin-2-ylethylsulfamoyl)butanoate
CID 61460319
methyl 4-[(4-bromophenyl)methylsulfamoyl]butanoate
CID 61457335
methyl 4-(1,2-oxazol-3-ylmethylsulfamoyl)butanoate
CID 79477880
ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
CID 78910859
methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate
CID 118717470

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate?
The IUPAC name of methyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate (CID 78991617) is methyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate.
What is the SMILES notation for methyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate?
The canonical SMILES for methyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate is COC(=O)CCCS(=O)(=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of methyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate?
The InChIKey is YXEPYLBVHOXFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-20-13(17)7-4-8-21(18,19)14-9-12-15-10-5-2-3-6-11(10)16-12/h2-3,5-6,14H,4,7-9H2,1H3,(H,15,16).
What are the key properties of methyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate?
methyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate 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 methyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate is sourced from PubChem (CID 78991617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).