N-(3-bromo-4,5-dimethylphenyl)sulfonyl-3-methyl-2-(2-methylbenzimidazol-1-yl)butanamide

C21H24BrN3O3S — CID 167794967

IUPACN-(3-bromo-4,5-dimethylphenyl)sulfonyl-3-methyl-2-(2-methylbenzimidazol-1-yl)butanamide
SMILESCc1cc(S(=O)(=O)NC(=O)C(C(C)C)n2c(C)nc3ccccc32)cc(Br)c1C
InChIInChI=1S/C21H24BrN3O3S/c1-12(2)20(25-15(5)23-18-8-6-7-9-19(18)25)21(26)24-29(27,28)16-10-13(3)14(4)17(22)11-16/h6-12,20H,1-5H3,(H,24,26)
InChIKeyVCBFXCQCZLAHFU-UHFFFAOYSA-N
MW478.41 g/mol
LogP4.43
Rot. Bonds5

About N-(3-bromo-4,5-dimethylphenyl)sulfonyl-3-methyl-2-(2-methylbenzimidazol-1-yl)butanamide

N-(3-bromo-4,5-dimethylphenyl)sulfonyl-3-methyl-2-(2-methylbenzimidazol-1-yl)butanamide (PubChem CID 167794967) has the molecular formula C21H24BrN3O3S and a molecular weight of 478.41 g/mol. Its IUPAC name is N-(3-bromo-4,5-dimethylphenyl)sulfonyl-3-methyl-2-(2-methylbenzimidazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(3-bromo-4,5-dimethylphenyl)sulfonyl-3-methyl-2-(2-methylbenzimidazol-1-yl)butanamide
PubChem CID167794967
Molecular FormulaC21H24BrN3O3S
Molecular Weight478.41 g/mol
Exact Mass477.07
IUPAC NameN-(3-bromo-4,5-dimethylphenyl)sulfonyl-3-methyl-2-(2-methylbenzimidazol-1-yl)butanamide
SMILESCc1cc(S(=O)(=O)NC(=O)C(C(C)C)n2c(C)nc3ccccc32)cc(Br)c1C
InChIInChI=1S/C21H24BrN3O3S/c1-12(2)20(25-15(5)23-18-8-6-7-9-19(18)25)21(26)24-29(27,28)16-10-13(3)14(4)17(22)11-16/h6-12,20H,1-5H3,(H,24,26)
InChIKeyVCBFXCQCZLAHFU-UHFFFAOYSA-N
XLogP4.43
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-3-methylbenzenesulfonamide
CID 41022522
2-(2-methylbenzimidazol-1-yl)propanoic acid
CID 5236849
(2R)-2-(2-methylbenzimidazol-1-yl)-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)propanamide
CID 51584725
2-bromo-N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide
CID 25330658
2-bromo-N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide
CID 25330657
2-(2-methylbenzimidazol-1-yl)-N-prop-2-enylpropanamide
CID 78913706
N-(2-methylbenzimidazol-1-yl)benzamide
CID 71380365
methyl 2-(2-methylbenzimidazol-1-yl)butanoate
CID 4000704
3-(2-methylbenzimidazol-1-yl)butan-2-amine
CID 61351774
2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide
CID 55794081
N-[(4-fluorophenyl)methyl]-2-(2-methylbenzimidazol-1-yl)propanamide
CID 134102969
2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-5-(methylsulfamoyl)benzamide
CID 35800173

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4,5-dimethylphenyl)sulfonyl-3-methyl-2-(2-methylbenzimidazol-1-yl)butanamide?
The IUPAC name of N-(3-bromo-4,5-dimethylphenyl)sulfonyl-3-methyl-2-(2-methylbenzimidazol-1-yl)butanamide (CID 167794967) is N-(3-bromo-4,5-dimethylphenyl)sulfonyl-3-methyl-2-(2-methylbenzimidazol-1-yl)butanamide.
What is the SMILES notation for N-(3-bromo-4,5-dimethylphenyl)sulfonyl-3-methyl-2-(2-methylbenzimidazol-1-yl)butanamide?
The canonical SMILES for N-(3-bromo-4,5-dimethylphenyl)sulfonyl-3-methyl-2-(2-methylbenzimidazol-1-yl)butanamide is Cc1cc(S(=O)(=O)NC(=O)C(C(C)C)n2c(C)nc3ccccc32)cc(Br)c1C.
What is the InChIKey of N-(3-bromo-4,5-dimethylphenyl)sulfonyl-3-methyl-2-(2-methylbenzimidazol-1-yl)butanamide?
The InChIKey is VCBFXCQCZLAHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3S/c1-12(2)20(25-15(5)23-18-8-6-7-9-19(18)25)21(26)24-29(27,28)16-10-13(3)14(4)17(22)11-16/h6-12,20H,1-5H3,(H,24,26).
What are the key properties of N-(3-bromo-4,5-dimethylphenyl)sulfonyl-3-methyl-2-(2-methylbenzimidazol-1-yl)butanamide?
N-(3-bromo-4,5-dimethylphenyl)sulfonyl-3-methyl-2-(2-methylbenzimidazol-1-yl)butanamide has a molecular weight of 478.41 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4,5-dimethylphenyl)sulfonyl-3-methyl-2-(2-methylbenzimidazol-1-yl)butanamide is sourced from PubChem (CID 167794967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).