N-(4-bromo-3-methylphenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

C16H16BrN3O3S — CID 27042004

IUPACN-(4-bromo-3-methylphenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)ccc1Br
InChIInChI=1S/C16H16BrN3O3S/c1-10-8-11(4-6-13(10)17)18-24(22,23)12-5-7-14-15(9-12)20(3)16(21)19(14)2/h4-9,18H,1-3H3
InChIKeyHCFHMSWSNFPTRW-UHFFFAOYSA-N
MW410.29 g/mol
LogP2.75
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

N-(4-bromo-3-methylphenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (PubChem CID 27042004) has the molecular formula C16H16BrN3O3S and a molecular weight of 410.29 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
PubChem CID27042004
Molecular FormulaC16H16BrN3O3S
Molecular Weight410.29 g/mol
Exact Mass409.01
IUPAC NameN-(4-bromo-3-methylphenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)ccc1Br
InChIInChI=1S/C16H16BrN3O3S/c1-10-8-11(4-6-13(10)17)18-24(22,23)12-5-7-14-15(9-12)20(3)16(21)19(14)2/h4-9,18H,1-3H3
InChIKeyHCFHMSWSNFPTRW-UHFFFAOYSA-N
XLogP2.75
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,1,3,6-tetramethyl-2-oxo-N-phenyl-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 5300967
N-(3,4-dimethylphenyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 2990488
N-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
CID 53092093
1,3-dimethyl-2-oxo-N-(2-phenylethyl)-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 974153
N-benzyl-N,1,3-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 701131
1,3-dimethyl-N-(4-methylbenzyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 22432053
N'-(4-bromophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonohydrazide
CID 127027140
N-(2,4-dimethylphenyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 7454633
1,3-dimethyl-N-(4-methylphenyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 7454663
N-(3-ethylphenyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 8083512
1,3-dimethyl-N-(2-methylphenyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 1093425
1,3-diethyl-6-methyl-N-(2-methylphenyl)-2-oxo-5-benzimidazolesulfonamide
CID 1248078

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (CID 27042004) is N-(4-bromo-3-methylphenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is Cc1cc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is HCFHMSWSNFPTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3S/c1-10-8-11(4-6-13(10)17)18-24(22,23)12-5-7-14-15(9-12)20(3)16(21)19(14)2/h4-9,18H,1-3H3.
What are the key properties of N-(4-bromo-3-methylphenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
N-(4-bromo-3-methylphenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 410.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 27042004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).