3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide

C25H26ClN3O4S — CID 18467577

IUPAC3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(-c4ccco4)cc3Cl)c2c1
InChIInChI=1S/C25H26ClN3O4S/c1-3-4-5-13-34(31,32)28-25(30)19-10-11-22-23(15-19)29(17(2)27-22)16-20-9-8-18(14-21(20)26)24-7-6-12-33-24/h6-12,14-15H,3-5,13,16H2,1-2H3,(H,28,30)
InChIKeyQOSLFJZFUCYPIU-UHFFFAOYSA-N
MW500.02 g/mol
LogP5.56
Rot. Bonds9

About 3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide

3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide (PubChem CID 18467577) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is 3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
PubChem CID18467577
Molecular FormulaC25H26ClN3O4S
Molecular Weight500.02 g/mol
Exact Mass499.13
IUPAC Name3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(-c4ccco4)cc3Cl)c2c1
InChIInChI=1S/C25H26ClN3O4S/c1-3-4-5-13-34(31,32)28-25(30)19-10-11-22-23(15-19)29(17(2)27-22)16-20-9-8-18(14-21(20)26)24-7-6-12-33-24/h6-12,14-15H,3-5,13,16H2,1-2H3,(H,28,30)
InChIKeyQOSLFJZFUCYPIU-UHFFFAOYSA-N
XLogP5.56
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.02
LogP ≤ 55.56
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-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467618
2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 163791443
3-[(2-chlorophenyl)methyl]-2-methyl-N-(3-trimethylsilylpropylsulfonyl)benzimidazole-5-carboxamide
CID 18680934
3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide
CID 174361161
N-(butylsulfamoyl)-3-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18467562
3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide
CID 18467639
3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485131
3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide
CID 22508677
3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide
CID 11306802
3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide
CID 57126027
3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 22508787
3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 54153744

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide?
The IUPAC name of 3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide (CID 18467577) is 3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide.
What is the SMILES notation for 3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide?
The canonical SMILES for 3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide is CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(-c4ccco4)cc3Cl)c2c1.
What is the InChIKey of 3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide?
The InChIKey is QOSLFJZFUCYPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4S/c1-3-4-5-13-34(31,32)28-25(30)19-10-11-22-23(15-19)29(17(2)27-22)16-20-9-8-18(14-21(20)26)24-7-6-12-33-24/h6-12,14-15H,3-5,13,16H2,1-2H3,(H,28,30).
What are the key properties of 3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide?
3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide has a molecular weight of 500.02 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide is sourced from PubChem (CID 18467577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).