3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide

C23H38N4O3S — CID 42972539

IUPAC3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
SMILESCCCCCC(C)NC(=O)CCc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CC
InChIInChI=1S/C23H38N4O3S/c1-6-10-11-12-18(5)24-23(28)16-15-22-25-20-17-19(13-14-21(20)27(22)9-4)31(29,30)26(7-2)8-3/h13-14,17-18H,6-12,15-16H2,1-5H3,(H,24,28)
InChIKeyQBIZIZDISAUEJV-UHFFFAOYSA-N
MW450.65 g/mol
LogP4.10
Rot. Bonds13

About 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide

3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide (PubChem CID 42972539) has the molecular formula C23H38N4O3S and a molecular weight of 450.65 g/mol. Its IUPAC name is 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide.

Molecular Properties

Compound Name3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
PubChem CID42972539
Molecular FormulaC23H38N4O3S
Molecular Weight450.65 g/mol
Exact Mass450.27
IUPAC Name3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
SMILESCCCCCC(C)NC(=O)CCc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CC
InChIInChI=1S/C23H38N4O3S/c1-6-10-11-12-18(5)24-23(28)16-15-22-25-20-17-19(13-14-21(20)27(22)9-4)31(29,30)26(7-2)8-3/h13-14,17-18H,6-12,15-16H2,1-5H3,(H,24,28)
InChIKeyQBIZIZDISAUEJV-UHFFFAOYSA-N
XLogP4.10
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
CID 42977393
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide
CID 29296719
3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(6-methylheptan-2-yl)propanamide
CID 43005366
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-methylheptan-2-yl)propanamide
CID 46797564
N-[(2S)-butan-2-yl]-3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]propanamide
CID 34674284
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[(2S)-pentan-2-yl]propanamide
CID 34821944
N-[1-(4-chlorophenyl)ethyl]-3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 112761351
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(6-methylheptan-2-yl)propanamide
CID 43005369
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 26502134
(2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid
CID 119243818
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(2-ethylhexyl)propanamide
CID 43008357
N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride
CID 120509123

Frequently Asked Questions

What is the IUPAC name of 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide?
The IUPAC name of 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide (CID 42972539) is 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide.
What is the SMILES notation for 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide?
The canonical SMILES for 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide is CCCCCC(C)NC(=O)CCc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CC.
What is the InChIKey of 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide?
The InChIKey is QBIZIZDISAUEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3S/c1-6-10-11-12-18(5)24-23(28)16-15-22-25-20-17-19(13-14-21(20)27(22)9-4)31(29,30)26(7-2)8-3/h13-14,17-18H,6-12,15-16H2,1-5H3,(H,24,28).
What are the key properties of 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide?
3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide has a molecular weight of 450.65 g/mol, XLogP of 4.10, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide is sourced from PubChem (CID 42972539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).