2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide

C21H26N4O3S2 — CID 2439083

IUPAC2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3cc(C)cc(C)c3)[nH]c2c1
InChIInChI=1S/C21H26N4O3S2/c1-4-5-8-22-30(27,28)17-6-7-18-19(12-17)25-21(24-18)29-13-20(26)23-16-10-14(2)9-15(3)11-16/h6-7,9-12,22H,4-5,8,13H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyMRWNCHDZDQEKMR-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.99
Rot. Bonds9

About 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide

2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 2439083) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
PubChem CID2439083
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC Name2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3cc(C)cc(C)c3)[nH]c2c1
InChIInChI=1S/C21H26N4O3S2/c1-4-5-8-22-30(27,28)17-6-7-18-19(12-17)25-21(24-18)29-13-20(26)23-16-10-14(2)9-15(3)11-16/h6-7,9-12,22H,4-5,8,13H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyMRWNCHDZDQEKMR-UHFFFAOYSA-N
XLogP3.99
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide (CID 2439083) is 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide is CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3cc(C)cc(C)c3)[nH]c2c1.
What is the InChIKey of 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is MRWNCHDZDQEKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-4-5-8-22-30(27,28)17-6-7-18-19(12-17)25-21(24-18)29-13-20(26)23-16-10-14(2)9-15(3)11-16/h6-7,9-12,22H,4-5,8,13H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 446.60 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 2439083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).