3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide

C21H21BrClN3O3S — CID 11306802

IUPAC3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide
SMILESCCC/C=C/S(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(Br)cc3Cl)c2c1
InChIInChI=1S/C21H21BrClN3O3S/c1-3-4-5-10-30(28,29)25-21(27)15-7-9-19-20(11-15)26(14(2)24-19)13-16-6-8-17(22)12-18(16)23/h5-12H,3-4,13H2,1-2H3,(H,25,27)/b10-5+
InChIKeySLYYUTCNMAGTGC-BJMVGYQFSA-N
MW510.84 g/mol
LogP5.18
Rot. Bonds7

About 3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide

3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide (PubChem CID 11306802) has the molecular formula C21H21BrClN3O3S and a molecular weight of 510.84 g/mol. Its IUPAC name is 3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide
PubChem CID11306802
Molecular FormulaC21H21BrClN3O3S
Molecular Weight510.84 g/mol
Exact Mass509.02
IUPAC Name3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide
SMILESCCC/C=C/S(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(Br)cc3Cl)c2c1
InChIInChI=1S/C21H21BrClN3O3S/c1-3-4-5-10-30(28,29)25-21(27)15-7-9-19-20(11-15)26(14(2)24-19)13-16-6-8-17(22)12-18(16)23/h5-12H,3-4,13H2,1-2H3,(H,25,27)/b10-5+
InChIKeySLYYUTCNMAGTGC-BJMVGYQFSA-N
XLogP5.18
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide
CID 57126027
3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467524
N-(butylsulfamoyl)-3-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18467562
3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide
CID 22508672
3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467618
3-[1-(2-chlorophenyl)-3-phenylprop-2-enyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide
CID 70162792
3-[(2,4-dichlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467551
3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 22508787
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole
CID 70153579
3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide
CID 22508677
3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467577
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-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide?
The IUPAC name of 3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide (CID 11306802) is 3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide.
What is the SMILES notation for 3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide?
The canonical SMILES for 3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide is CCC/C=C/S(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(Br)cc3Cl)c2c1.
What is the InChIKey of 3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide?
The InChIKey is SLYYUTCNMAGTGC-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H21BrClN3O3S/c1-3-4-5-10-30(28,29)25-21(27)15-7-9-19-20(11-15)26(14(2)24-19)13-16-6-8-17(22)12-18(16)23/h5-12H,3-4,13H2,1-2H3,(H,25,27)/b10-5+.
What are the key properties of 3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide?
3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide has a molecular weight of 510.84 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide is sourced from PubChem (CID 11306802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).