6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride

C9H8BrFN2O3S — CID 165459709

IUPAC6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)F)c(Br)cc21
InChIInChI=1S/C9H8BrFN2O3S/c1-12-6-3-5(10)8(17(11,15)16)4-7(6)13(2)9(12)14/h3-4H,1-2H3
InChIKeyREPLYCXATNZFTD-UHFFFAOYSA-N
MW323.14 g/mol
LogP1.30
Rot. Bonds1

About 6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride

6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride (PubChem CID 165459709) has the molecular formula C9H8BrFN2O3S and a molecular weight of 323.14 g/mol. Its IUPAC name is 6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride.

Molecular Properties

Compound Name6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride
PubChem CID165459709
Molecular FormulaC9H8BrFN2O3S
Molecular Weight323.14 g/mol
Exact Mass321.94
IUPAC Name6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)F)c(Br)cc21
InChIInChI=1S/C9H8BrFN2O3S/c1-12-6-3-5(10)8(17(11,15)16)4-7(6)13(2)9(12)14/h3-4H,1-2H3
InChIKeyREPLYCXATNZFTD-UHFFFAOYSA-N
XLogP1.30
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dibromo-1,3-dimethylbenzimidazol-2-one
CID 3517091
5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one
CID 71873704
N-(2-aminoethyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride
CID 119960089
N-(1-aminopropan-2-yl)-6-bromo-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide
CID 119982580
N-(3-aminopropyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride
CID 119962082
6-bromo-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 166341369
6-bromo-N-[(2,6-diethylphenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 166341452
5-bromo-1,3-dimethyl-6-nitrosobenzimidazol-2-one
CID 176759658
5-[(5-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-6-bromo-1,3-dimethylbenzimidazol-2-one
CID 166341373
5-bromo-6-(1-bromoethyl)-1,3-dimethylbenzimidazol-2-one
CID 62352354
1-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-4,4-dimethylpiperidine-3-carboxylic acid
CID 166341424
methyl 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-5-methylbenzoate
CID 167895765

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride?
The IUPAC name of 6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride (CID 165459709) is 6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride.
What is the SMILES notation for 6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride?
The canonical SMILES for 6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride is Cn1c(=O)n(C)c2cc(S(=O)(=O)F)c(Br)cc21.
What is the InChIKey of 6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride?
The InChIKey is REPLYCXATNZFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN2O3S/c1-12-6-3-5(10)8(17(11,15)16)4-7(6)13(2)9(12)14/h3-4H,1-2H3.
What are the key properties of 6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride?
6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride has a molecular weight of 323.14 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride is sourced from PubChem (CID 165459709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).