N,1-dibutyl-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole-5-sulfonamide

C24H33N3O4S — CID 4103075

IUPACN,1-dibutyl-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2c(c1)nc(Cc1ccc(OC)c(OC)c1)n2CCCC
InChIInChI=1S/C24H33N3O4S/c1-5-7-13-25-32(28,29)19-10-11-21-20(17-19)26-24(27(21)14-8-6-2)16-18-9-12-22(30-3)23(15-18)31-4/h9-12,15,17,25H,5-8,13-14,16H2,1-4H3
InChIKeyBFFZDAASXOBKHP-UHFFFAOYSA-N
MW459.61 g/mol
LogP4.52
Rot. Bonds12

About N,1-dibutyl-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole-5-sulfonamide

N,1-dibutyl-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole-5-sulfonamide (PubChem CID 4103075) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is N,1-dibutyl-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,1-dibutyl-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole-5-sulfonamide
PubChem CID4103075
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC NameN,1-dibutyl-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2c(c1)nc(Cc1ccc(OC)c(OC)c1)n2CCCC
InChIInChI=1S/C24H33N3O4S/c1-5-7-13-25-32(28,29)19-10-11-21-20(17-19)26-24(27(21)14-8-6-2)16-18-9-12-22(30-3)23(15-18)31-4/h9-12,15,17,25H,5-8,13-14,16H2,1-4H3
InChIKeyBFFZDAASXOBKHP-UHFFFAOYSA-N
XLogP4.52
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.52
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

2-[(3,4-dimethoxyphenyl)methyl]-1-octadecylbenzimidazole
CID 18878488
2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole
CID 18878494
3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 46308855
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24536339
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 3415698
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenoxypropyl)benzimidazole
CID 18878538
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)-5-(trifluoromethyl)benzimidazole
CID 46309205
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylbenzenesulfonamide
CID 19680884
1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)benzimidazole-5-sulfonamide
CID 22181395
5-chloro-2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)benzimidazole
CID 46310881
4-methoxy-N-pentyl-3-propan-2-ylbenzenesulfonamide
CID 9173546
2-(3,4-dimethoxyphenyl)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide
CID 16994142

Frequently Asked Questions

What is the IUPAC name of N,1-dibutyl-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole-5-sulfonamide?
The IUPAC name of N,1-dibutyl-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole-5-sulfonamide (CID 4103075) is N,1-dibutyl-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for N,1-dibutyl-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole-5-sulfonamide?
The canonical SMILES for N,1-dibutyl-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole-5-sulfonamide is CCCCNS(=O)(=O)c1ccc2c(c1)nc(Cc1ccc(OC)c(OC)c1)n2CCCC.
What is the InChIKey of N,1-dibutyl-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole-5-sulfonamide?
The InChIKey is BFFZDAASXOBKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-5-7-13-25-32(28,29)19-10-11-21-20(17-19)26-24(27(21)14-8-6-2)16-18-9-12-22(30-3)23(15-18)31-4/h9-12,15,17,25H,5-8,13-14,16H2,1-4H3.
What are the key properties of N,1-dibutyl-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole-5-sulfonamide?
N,1-dibutyl-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole-5-sulfonamide has a molecular weight of 459.61 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dibutyl-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 4103075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).