3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide

C23H34N6O3S — CID 55341704

IUPAC3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide
SMILESCCCn1c(CCC(=O)NCCCn2ccnc2)nc2cc(S(=O)(=O)N(CC)CC)ccc21
InChIInChI=1S/C23H34N6O3S/c1-4-14-29-21-9-8-19(33(31,32)28(5-2)6-3)17-20(21)26-22(29)10-11-23(30)25-12-7-15-27-16-13-24-18-27/h8-9,13,16-18H,4-7,10-12,14-15H2,1-3H3,(H,25,30)
InChIKeyDTPLLWBJAXWCCY-UHFFFAOYSA-N
MW474.63 g/mol
LogP2.81
Rot. Bonds13

About 3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide

3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide (PubChem CID 55341704) has the molecular formula C23H34N6O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is 3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide.

Molecular Properties

Compound Name3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide
PubChem CID55341704
Molecular FormulaC23H34N6O3S
Molecular Weight474.63 g/mol
Exact Mass474.24
IUPAC Name3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide
SMILESCCCn1c(CCC(=O)NCCCn2ccnc2)nc2cc(S(=O)(=O)N(CC)CC)ccc21
InChIInChI=1S/C23H34N6O3S/c1-4-14-29-21-9-8-19(33(31,32)28(5-2)6-3)17-20(21)26-22(29)10-11-23(30)25-12-7-15-27-16-13-24-18-27/h8-9,13,16-18H,4-7,10-12,14-15H2,1-3H3,(H,25,30)
InChIKeyDTPLLWBJAXWCCY-UHFFFAOYSA-N
XLogP2.81
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyclohexylethyl)-3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]propanamide
CID 39258133
3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 26880672
N-[(2S)-butan-2-yl]-3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]propanamide
CID 34674284
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(3-indol-1-ylpropyl)propanamide
CID 55369870
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-propylpropanamide
CID 24654503
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide
CID 31103674
3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 35613656
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(3-propan-2-yloxypropyl)propanamide
CID 25330921
3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
CID 42972539
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 34368790
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-methylpropyl)propanamide
CID 51159076
2-[3-(4-ethoxypiperidin-1-yl)-3-oxopropyl]-N,N-diethyl-1-propylbenzimidazole-5-sulfonamide
CID 55976973

Frequently Asked Questions

What is the IUPAC name of 3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide?
The IUPAC name of 3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide (CID 55341704) is 3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide.
What is the SMILES notation for 3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide?
The canonical SMILES for 3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide is CCCn1c(CCC(=O)NCCCn2ccnc2)nc2cc(S(=O)(=O)N(CC)CC)ccc21.
What is the InChIKey of 3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide?
The InChIKey is DTPLLWBJAXWCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O3S/c1-4-14-29-21-9-8-19(33(31,32)28(5-2)6-3)17-20(21)26-22(29)10-11-23(30)25-12-7-15-27-16-13-24-18-27/h8-9,13,16-18H,4-7,10-12,14-15H2,1-3H3,(H,25,30).
What are the key properties of 3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide?
3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide has a molecular weight of 474.63 g/mol, XLogP of 2.81, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide is sourced from PubChem (CID 55341704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).