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

C21H34N4O3S — CID 42977393

IUPAC3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
SMILESCCCCCC(C)NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC
InChIInChI=1S/C21H34N4O3S/c1-6-8-9-10-16(3)22-21(26)14-13-20-23-18-15-17(29(27,28)24(4)5)11-12-19(18)25(20)7-2/h11-12,15-16H,6-10,13-14H2,1-5H3,(H,22,26)
InChIKeyUZBIALWZJNFCPU-UHFFFAOYSA-N
MW422.60 g/mol
LogP3.32
Rot. Bonds11

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

3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide (PubChem CID 42977393) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide.

Molecular Properties

Compound Name3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
PubChem CID42977393
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC Name3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
SMILESCCCCCC(C)NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC
InChIInChI=1S/C21H34N4O3S/c1-6-8-9-10-16(3)22-21(26)14-13-20-23-18-15-17(29(27,28)24(4)5)11-12-19(18)25(20)7-2/h11-12,15-16H,6-10,13-14H2,1-5H3,(H,22,26)
InChIKeyUZBIALWZJNFCPU-UHFFFAOYSA-N
XLogP3.32
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 53.32
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-(6-methylheptan-2-yl)propanamide
CID 46797564
3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
CID 42972539
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[(2S)-pentan-2-yl]propanamide
CID 34821944
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(6-methylheptan-2-yl)propanamide
CID 43005369
(2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid
CID 119243818
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[4-(furan-2-yl)butan-2-yl]propanamide
CID 55450745
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-pentan-2-ylpropanamide
CID 17479981
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 51156099
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(2-ethylhexyl)propanamide
CID 43008357
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-propylpropanamide
CID 24654503
N-benzhydryl-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 4876131
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide
CID 29296719

Frequently Asked Questions

What is the IUPAC name of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide?
The IUPAC name of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide (CID 42977393) is 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide.
What is the SMILES notation for 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide?
The canonical SMILES for 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide is CCCCCC(C)NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC.
What is the InChIKey of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide?
The InChIKey is UZBIALWZJNFCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-6-8-9-10-16(3)22-21(26)14-13-20-23-18-15-17(29(27,28)24(4)5)11-12-19(18)25(20)7-2/h11-12,15-16H,6-10,13-14H2,1-5H3,(H,22,26).
What are the key properties of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide?
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide has a molecular weight of 422.60 g/mol, XLogP of 3.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide is sourced from PubChem (CID 42977393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).