3,4-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-5-(methylsulfamoyl)benzamide

C21H26N4O3S — CID 55514061

IUPAC3,4-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-5-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1cc(C(=O)NCCCn2c(C)nc3ccccc32)cc(C)c1C
InChIInChI=1S/C21H26N4O3S/c1-14-12-17(13-20(15(14)2)29(27,28)22-4)21(26)23-10-7-11-25-16(3)24-18-8-5-6-9-19(18)25/h5-6,8-9,12-13,22H,7,10-11H2,1-4H3,(H,23,26)
InChIKeyXIORLKPSRIZRQY-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.69
Rot. Bonds7

About 3,4-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-5-(methylsulfamoyl)benzamide

3,4-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-5-(methylsulfamoyl)benzamide (PubChem CID 55514061) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3,4-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-5-(methylsulfamoyl)benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-5-(methylsulfamoyl)benzamide
PubChem CID55514061
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name3,4-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-5-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1cc(C(=O)NCCCn2c(C)nc3ccccc32)cc(C)c1C
InChIInChI=1S/C21H26N4O3S/c1-14-12-17(13-20(15(14)2)29(27,28)22-4)21(26)23-10-7-11-25-16(3)24-18-8-5-6-9-19(18)25/h5-6,8-9,12-13,22H,7,10-11H2,1-4H3,(H,23,26)
InChIKeyXIORLKPSRIZRQY-UHFFFAOYSA-N
XLogP2.69
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-5-(methylsulfamoyl)benzamide
CID 35800173
3-benzamido-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 55634219
4-acetamido-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 134036907
N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-(2-methylpropanoylamino)benzamide
CID 55628913
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide
CID 111353072
N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
CID 51277941
3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1,2-oxazole-5-carboxamide
CID 46519962
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111353071
4,5-dichloro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1H-pyrrole-2-carboxamide
CID 78839389
2-(methylamino)-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide;hydrochloride
CID 120703538
N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-propoxybenzamide
CID 55794237
1-benzyl-2,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pyrrole-3-carboxamide
CID 55451237

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-5-(methylsulfamoyl)benzamide?
The IUPAC name of 3,4-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-5-(methylsulfamoyl)benzamide (CID 55514061) is 3,4-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-5-(methylsulfamoyl)benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-5-(methylsulfamoyl)benzamide?
The canonical SMILES for 3,4-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-5-(methylsulfamoyl)benzamide is CNS(=O)(=O)c1cc(C(=O)NCCCn2c(C)nc3ccccc32)cc(C)c1C.
What is the InChIKey of 3,4-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-5-(methylsulfamoyl)benzamide?
The InChIKey is XIORLKPSRIZRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-14-12-17(13-20(15(14)2)29(27,28)22-4)21(26)23-10-7-11-25-16(3)24-18-8-5-6-9-19(18)25/h5-6,8-9,12-13,22H,7,10-11H2,1-4H3,(H,23,26).
What are the key properties of 3,4-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-5-(methylsulfamoyl)benzamide?
3,4-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-5-(methylsulfamoyl)benzamide has a molecular weight of 414.53 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-5-(methylsulfamoyl)benzamide is sourced from PubChem (CID 55514061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).