3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(3-propan-2-yloxypropyl)propanamide

C22H36N4O4S — CID 25330921

IUPAC3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(3-propan-2-yloxypropyl)propanamide
SMILESCCCCn1c(CCC(=O)NCCCOC(C)C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H36N4O4S/c1-6-7-14-26-20-10-9-18(31(28,29)25(4)5)16-19(20)24-21(26)11-12-22(27)23-13-8-15-30-17(2)3/h9-10,16-17H,6-8,11-15H2,1-5H3,(H,23,27)
InChIKeyREXJHTUCJJOGJO-UHFFFAOYSA-N
MW452.62 g/mol
LogP2.95
Rot. Bonds13

About 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(3-propan-2-yloxypropyl)propanamide

3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(3-propan-2-yloxypropyl)propanamide (PubChem CID 25330921) has the molecular formula C22H36N4O4S and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(3-propan-2-yloxypropyl)propanamide.

Molecular Properties

Compound Name3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(3-propan-2-yloxypropyl)propanamide
PubChem CID25330921
Molecular FormulaC22H36N4O4S
Molecular Weight452.62 g/mol
Exact Mass452.25
IUPAC Name3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(3-propan-2-yloxypropyl)propanamide
SMILESCCCCn1c(CCC(=O)NCCCOC(C)C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H36N4O4S/c1-6-7-14-26-20-10-9-18(31(28,29)25(4)5)16-19(20)24-21(26)11-12-22(27)23-13-8-15-30-17(2)3/h9-10,16-17H,6-8,11-15H2,1-5H3,(H,23,27)
InChIKeyREXJHTUCJJOGJO-UHFFFAOYSA-N
XLogP2.95
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[3-(N-methylanilino)propyl]propanamide
CID 31103674
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 30534455
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[3-(2-methoxyethoxy)propyl]propanamide
CID 55454793
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(6-methylheptan-2-yl)propanamide
CID 43005369
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-propylpropanamide
CID 24654503
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(2-methoxyethyl)propanamide
CID 24559345
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 42987416
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 30697711
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 55331363
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide
CID 40601283
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]propanamide
CID 55840043

Frequently Asked Questions

What is the IUPAC name of 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(3-propan-2-yloxypropyl)propanamide?
The IUPAC name of 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(3-propan-2-yloxypropyl)propanamide (CID 25330921) is 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(3-propan-2-yloxypropyl)propanamide.
What is the SMILES notation for 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(3-propan-2-yloxypropyl)propanamide?
The canonical SMILES for 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(3-propan-2-yloxypropyl)propanamide is CCCCn1c(CCC(=O)NCCCOC(C)C)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(3-propan-2-yloxypropyl)propanamide?
The InChIKey is REXJHTUCJJOGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O4S/c1-6-7-14-26-20-10-9-18(31(28,29)25(4)5)16-19(20)24-21(26)11-12-22(27)23-13-8-15-30-17(2)3/h9-10,16-17H,6-8,11-15H2,1-5H3,(H,23,27).
What are the key properties of 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(3-propan-2-yloxypropyl)propanamide?
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(3-propan-2-yloxypropyl)propanamide has a molecular weight of 452.62 g/mol, XLogP of 2.95, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(3-propan-2-yloxypropyl)propanamide is sourced from PubChem (CID 25330921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).