2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-phenylacetamide

C19H22N4O3S2 — CID 2405565

IUPAC2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-phenylacetamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccccc3)[nH]c2c1
InChIInChI=1S/C19H22N4O3S2/c1-2-3-11-20-28(25,26)15-9-10-16-17(12-15)23-19(22-16)27-13-18(24)21-14-7-5-4-6-8-14/h4-10,12,20H,2-3,11,13H2,1H3,(H,21,24)(H,22,23)
InChIKeyYLGZIYIYMFKLCQ-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.37
Rot. Bonds9

About 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-phenylacetamide

2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 2405565) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-phenylacetamide
PubChem CID2405565
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-phenylacetamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccccc3)[nH]c2c1
InChIInChI=1S/C19H22N4O3S2/c1-2-3-11-20-28(25,26)15-9-10-16-17(12-15)23-19(22-16)27-13-18(24)21-14-7-5-4-6-8-14/h4-10,12,20H,2-3,11,13H2,1H3,(H,21,24)(H,22,23)
InChIKeyYLGZIYIYMFKLCQ-UHFFFAOYSA-N
XLogP3.37
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.37
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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Related Compounds

K-604
CID 9892288
Denibulin
CID 11661758
Acetamide, 2-(1H-benzimidazol-2-ylthio)-N-phenyl-
CID 207449
N-[4-(benzimidazol-1-ylsulfonyl)phenyl]acetamide
CID 2836732
2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 2086934
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4374872
1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-one
CID 70684604
5-(6-tert-butylsulfonyl-1H-benzimidazol-2-yl)-1-phenylpyridin-2-one
CID 70693070
1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)piperidin-2-one
CID 71458602
N-{4-[4-(1H-Benzoimidazol-2-yl)-piperidine-1-sulfonyl]-phenyl}-acetamide
CID 645663
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-piperidin-1-ylethyl)acetamide
CID 752452
2-[1-(Benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 992147

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-phenylacetamide (CID 2405565) is 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-phenylacetamide is CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccccc3)[nH]c2c1.
What is the InChIKey of 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is YLGZIYIYMFKLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-2-3-11-20-28(25,26)15-9-10-16-17(12-15)23-19(22-16)27-13-18(24)21-14-7-5-4-6-8-14/h4-10,12,20H,2-3,11,13H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-phenylacetamide?
2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 418.54 g/mol, XLogP of 3.37, 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-phenylacetamide is sourced from PubChem (CID 2405565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).