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

C22H23ClF3N3O3S — CID 18467618

IUPAC3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(C(F)(F)F)cc3Cl)c2c1
InChIInChI=1S/C22H23ClF3N3O3S/c1-3-4-5-10-33(31,32)28-21(30)15-7-9-19-20(11-15)29(14(2)27-19)13-16-6-8-17(12-18(16)23)22(24,25)26/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,28,30)
InChIKeyIXQKZLPLPADQIO-UHFFFAOYSA-N
MW501.96 g/mol
LogP5.32
Rot. Bonds8

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

3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide (PubChem CID 18467618) has the molecular formula C22H23ClF3N3O3S and a molecular weight of 501.96 g/mol. Its IUPAC name is 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
PubChem CID18467618
Molecular FormulaC22H23ClF3N3O3S
Molecular Weight501.96 g/mol
Exact Mass501.11
IUPAC Name3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(C(F)(F)F)cc3Cl)c2c1
InChIInChI=1S/C22H23ClF3N3O3S/c1-3-4-5-10-33(31,32)28-21(30)15-7-9-19-20(11-15)29(14(2)27-19)13-16-6-8-17(12-18(16)23)22(24,25)26/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,28,30)
InChIKeyIXQKZLPLPADQIO-UHFFFAOYSA-N
XLogP5.32
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.96
LogP ≤ 55.32
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-pent-1-enylsulfonylbenzimidazole-5-carboxamide
CID 57126027
3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467577
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
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
sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18680953
3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide
CID 174361161
3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 22508787
ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18467652
3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide
CID 18467639

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide?
The IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide (CID 18467618) is 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide.
What is the SMILES notation for 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide?
The canonical SMILES for 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide is CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(C(F)(F)F)cc3Cl)c2c1.
What is the InChIKey of 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide?
The InChIKey is IXQKZLPLPADQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O3S/c1-3-4-5-10-33(31,32)28-21(30)15-7-9-19-20(11-15)29(14(2)27-19)13-16-6-8-17(12-18(16)23)22(24,25)26/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,28,30).
What are the key properties of 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide?
3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide has a molecular weight of 501.96 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide is sourced from PubChem (CID 18467618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).