ethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate

C23H26N4O5S — CID 53064019

IUPACethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCn2cnc3cc(S(=O)(=O)N4CCCC4)ccc32)c1
InChIInChI=1S/C23H26N4O5S/c1-2-32-23(29)17-6-5-7-18(14-17)25-22(28)10-13-26-16-24-20-15-19(8-9-21(20)26)33(30,31)27-11-3-4-12-27/h5-9,14-16H,2-4,10-13H2,1H3,(H,25,28)
InChIKeyBZUXOPDLUJEWPK-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.03
Rot. Bonds8

About ethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate

ethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate (PubChem CID 53064019) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is ethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate
PubChem CID53064019
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Nameethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCn2cnc3cc(S(=O)(=O)N4CCCC4)ccc32)c1
InChIInChI=1S/C23H26N4O5S/c1-2-32-23(29)17-6-5-7-18(14-17)25-22(28)10-13-26-16-24-20-15-19(8-9-21(20)26)33(30,31)27-11-3-4-12-27/h5-9,14-16H,2-4,10-13H2,1H3,(H,25,28)
InChIKeyBZUXOPDLUJEWPK-UHFFFAOYSA-N
XLogP3.03
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate
CID 53064394
3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 53064004
N-(3-fluorophenyl)-3-(5-piperidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064265
3-(benzimidazol-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17480456
N-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064017
N-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064059
ethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate
CID 53064133
3-(benzimidazol-1-yl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 60582181
3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 50777025
N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064370
ethyl 1-[3-(5-piperidin-1-ylsulfonylbenzimidazol-1-yl)propanoyl]piperidine-4-carboxylate
CID 53026908
N-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064041

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate (CID 53064019) is ethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCn2cnc3cc(S(=O)(=O)N4CCCC4)ccc32)c1.
What is the InChIKey of ethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate?
The InChIKey is BZUXOPDLUJEWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-2-32-23(29)17-6-5-7-18(14-17)25-22(28)10-13-26-16-24-20-15-19(8-9-21(20)26)33(30,31)27-11-3-4-12-27/h5-9,14-16H,2-4,10-13H2,1H3,(H,25,28).
What are the key properties of ethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate?
ethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate has a molecular weight of 470.55 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate is sourced from PubChem (CID 53064019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).