3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide

C26H37N5O3S — CID 31103674

IUPAC3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide
SMILESCCCCn1c(CCC(=O)NCCCN(C)c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C26H37N5O3S/c1-5-6-19-31-24-14-13-22(35(33,34)29(2)3)20-23(24)28-25(31)15-16-26(32)27-17-10-18-30(4)21-11-8-7-9-12-21/h7-9,11-14,20H,5-6,10,15-19H2,1-4H3,(H,27,32)
InChIKeyIYTLVLCOLFKSJR-UHFFFAOYSA-N
MW499.68 g/mol
LogP3.66
Rot. Bonds13

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

3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide (PubChem CID 31103674) has the molecular formula C26H37N5O3S and a molecular weight of 499.68 g/mol. Its IUPAC name is 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide.

Molecular Properties

Compound Name3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide
PubChem CID31103674
Molecular FormulaC26H37N5O3S
Molecular Weight499.68 g/mol
Exact Mass499.26
IUPAC Name3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide
SMILESCCCCn1c(CCC(=O)NCCCN(C)c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C26H37N5O3S/c1-5-6-19-31-24-14-13-22(35(33,34)29(2)3)20-23(24)28-25(31)15-16-26(32)27-17-10-18-30(4)21-11-8-7-9-12-21/h7-9,11-14,20H,5-6,10,15-19H2,1-4H3,(H,27,32)
InChIKeyIYTLVLCOLFKSJR-UHFFFAOYSA-N
XLogP3.66
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.66
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-(3-propan-2-yloxypropyl)propanamide
CID 25330921
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-morpholin-4-ylethyl)propanamide
CID 30534455
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-propylpropanamide
CID 24654503
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-[2-[(3-cyano-2-pyridinyl)amino]ethyl]propanamide
CID 55840043
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide
CID 40601283
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(6-methylheptan-2-yl)propanamide
CID 43005369
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(1H-pyrazol-5-yl)propanamide
CID 47835470
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[3-(2-methoxyethoxy)propyl]propanamide
CID 55454793
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide?
The IUPAC name of 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide (CID 31103674) is 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide.
What is the SMILES notation for 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide?
The canonical SMILES for 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide is CCCCn1c(CCC(=O)NCCCN(C)c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide?
The InChIKey is IYTLVLCOLFKSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3S/c1-5-6-19-31-24-14-13-22(35(33,34)29(2)3)20-23(24)28-25(31)15-16-26(32)27-17-10-18-30(4)21-11-8-7-9-12-21/h7-9,11-14,20H,5-6,10,15-19H2,1-4H3,(H,27,32).
What are the key properties of 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide?
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide has a molecular weight of 499.68 g/mol, XLogP of 3.66, 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-(N-methylanilino)propyl]propanamide is sourced from PubChem (CID 31103674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).