3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide

C26H26ClN3O4S — CID 22508787

IUPAC3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
SMILESCCCOc1ccc(Cn2c(C)nc3ccc(C(=O)NS(=O)(=O)c4ccc(C)cc4)cc32)c(Cl)c1
InChIInChI=1S/C26H26ClN3O4S/c1-4-13-34-21-9-7-20(23(27)15-21)16-30-18(3)28-24-12-8-19(14-25(24)30)26(31)29-35(32,33)22-10-5-17(2)6-11-22/h5-12,14-15H,4,13,16H2,1-3H3,(H,29,31)
InChIKeyOYSBKGCWZKBTCI-UHFFFAOYSA-N
MW512.03 g/mol
LogP5.26
Rot. Bonds8

About 3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide

3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide (PubChem CID 22508787) has the molecular formula C26H26ClN3O4S and a molecular weight of 512.03 g/mol. Its IUPAC name is 3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
PubChem CID22508787
Molecular FormulaC26H26ClN3O4S
Molecular Weight512.03 g/mol
Exact Mass511.13
IUPAC Name3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
SMILESCCCOc1ccc(Cn2c(C)nc3ccc(C(=O)NS(=O)(=O)c4ccc(C)cc4)cc32)c(Cl)c1
InChIInChI=1S/C26H26ClN3O4S/c1-4-13-34-21-9-7-20(23(27)15-21)16-30-18(3)28-24-12-8-19(14-25(24)30)26(31)29-35(32,33)22-10-5-17(2)6-11-22/h5-12,14-15H,4,13,16H2,1-3H3,(H,29,31)
InChIKeyOYSBKGCWZKBTCI-UHFFFAOYSA-N
XLogP5.26
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide
CID 22508677
3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 18467579
3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 54153744
3-[(2,4-dichlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467551
3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467524
sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18680953
3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388186
3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide
CID 22508672
N-(butylsulfamoyl)-3-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18467562
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-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide
CID 18467639
3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467618

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide (CID 22508787) is 3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide is CCCOc1ccc(Cn2c(C)nc3ccc(C(=O)NS(=O)(=O)c4ccc(C)cc4)cc32)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
The InChIKey is OYSBKGCWZKBTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4S/c1-4-13-34-21-9-7-20(23(27)15-21)16-30-18(3)28-24-12-8-19(14-25(24)30)26(31)29-35(32,33)22-10-5-17(2)6-11-22/h5-12,14-15H,4,13,16H2,1-3H3,(H,29,31).
What are the key properties of 3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide has a molecular weight of 512.03 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide is sourced from PubChem (CID 22508787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).