2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide

C26H29N3O3S — CID 163791443

IUPAC2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc4ccccc4c3C)c2c1
InChIInChI=1S/C26H29N3O3S/c1-4-5-8-15-33(31,32)28-26(30)21-13-14-24-25(16-21)29(19(3)27-24)17-22-12-11-20-9-6-7-10-23(20)18(22)2/h6-7,9-14,16H,4-5,8,15,17H2,1-3H3,(H,28,30)
InChIKeyMXCUBMWIYOJROT-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.10
Rot. Bonds8

About 2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide

2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide (PubChem CID 163791443) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide
PubChem CID163791443
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc4ccccc4c3C)c2c1
InChIInChI=1S/C26H29N3O3S/c1-4-5-8-15-33(31,32)28-26(30)21-13-14-24-25(16-21)29(19(3)27-24)17-22-12-11-20-9-6-7-10-23(20)18(22)2/h6-7,9-14,16H,4-5,8,15,17H2,1-3H3,(H,28,30)
InChIKeyMXCUBMWIYOJROT-UHFFFAOYSA-N
XLogP5.10
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467577
3-[(2-chlorophenyl)methyl]-2-methyl-N-(3-trimethylsilylpropylsulfonyl)benzimidazole-5-carboxamide
CID 18680934
N-(butylsulfamoyl)-3-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18467562
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-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide
CID 174361161
3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide
CID 57126027
1-[(4-chloroisoquinolin-3-yl)methyl]-2-methyl-N-pentylsulfonylbenzimidazole-4-carboxamide
CID 18467566
3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide
CID 18467639
3-[(2-chlorophenyl)methyl]-2-methyl-N-quinolin-8-ylsulfonylbenzimidazole-5-carboxamide
CID 18315545
sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18680953

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide?
The IUPAC name of 2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide (CID 163791443) is 2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide is CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc4ccccc4c3C)c2c1.
What is the InChIKey of 2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide?
The InChIKey is MXCUBMWIYOJROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-4-5-8-15-33(31,32)28-26(30)21-13-14-24-25(16-21)29(19(3)27-24)17-22-12-11-20-9-6-7-10-23(20)18(22)2/h6-7,9-14,16H,4-5,8,15,17H2,1-3H3,(H,28,30).
What are the key properties of 2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide?
2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide has a molecular weight of 463.60 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide is sourced from PubChem (CID 163791443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).