3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide

C24H31ClN4O4S — CID 22508677

IUPAC3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide
SMILESCCCCCOc1ccc(Cn2c(C)nc3ccc(C(=O)NS(=O)(=O)NCCC)cc32)c(Cl)c1
InChIInChI=1S/C24H31ClN4O4S/c1-4-6-7-13-33-20-10-8-19(21(25)15-20)16-29-17(3)27-22-11-9-18(14-23(22)29)24(30)28-34(31,32)26-12-5-2/h8-11,14-15,26H,4-7,12-13,16H2,1-3H3,(H,28,30)
InChIKeyOJCOFYLKEBOCBK-UHFFFAOYSA-N
MW507.06 g/mol
LogP4.59
Rot. Bonds12

About 3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide

3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide (PubChem CID 22508677) has the molecular formula C24H31ClN4O4S and a molecular weight of 507.06 g/mol. Its IUPAC name is 3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide
PubChem CID22508677
Molecular FormulaC24H31ClN4O4S
Molecular Weight507.06 g/mol
Exact Mass506.18
IUPAC Name3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide
SMILESCCCCCOc1ccc(Cn2c(C)nc3ccc(C(=O)NS(=O)(=O)NCCC)cc32)c(Cl)c1
InChIInChI=1S/C24H31ClN4O4S/c1-4-6-7-13-33-20-10-8-19(21(25)15-20)16-29-17(3)27-22-11-9-18(14-23(22)29)24(30)28-34(31,32)26-12-5-2/h8-11,14-15,26H,4-7,12-13,16H2,1-3H3,(H,28,30)
InChIKeyOJCOFYLKEBOCBK-UHFFFAOYSA-N
XLogP4.59
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.06
LogP ≤ 54.59
H-Bond Donors ≤ 52
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-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)imidazo[4,5-b]pyridine-5-carboxamide
CID 22485077
N-(butylsulfamoyl)-3-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18467562
3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 22508787
3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467618
3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide
CID 22508672
3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467577
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
2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 163791443
3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 22388248
3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide
CID 18467639
3-[(2-chlorophenyl)methyl]-2-methyl-N-(3-trimethylsilylpropylsulfonyl)benzimidazole-5-carboxamide
CID 18680934

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide (CID 22508677) is 3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide is CCCCCOc1ccc(Cn2c(C)nc3ccc(C(=O)NS(=O)(=O)NCCC)cc32)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide?
The InChIKey is OJCOFYLKEBOCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O4S/c1-4-6-7-13-33-20-10-8-19(21(25)15-20)16-29-17(3)27-22-11-9-18(14-23(22)29)24(30)28-34(31,32)26-12-5-2/h8-11,14-15,26H,4-7,12-13,16H2,1-3H3,(H,28,30).
What are the key properties of 3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide?
3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide has a molecular weight of 507.06 g/mol, XLogP of 4.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 22508677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).