N-(4-bromo-2-fluorophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide

C17H17BrFN3O3S — CID 17252059

IUPACN-(4-bromo-2-fluorophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3ccc(Br)cc3F)ccc21
InChIInChI=1S/C17H17BrFN3O3S/c1-3-21-15-8-6-12(10-16(15)22(4-2)17(21)23)26(24,25)20-14-7-5-11(18)9-13(14)19/h5-10,20H,3-4H2,1-2H3
InChIKeyNCWKSMAIOFYQDB-UHFFFAOYSA-N
MW442.31 g/mol
LogP3.55
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide

N-(4-bromo-2-fluorophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide (PubChem CID 17252059) has the molecular formula C17H17BrFN3O3S and a molecular weight of 442.31 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide
PubChem CID17252059
Molecular FormulaC17H17BrFN3O3S
Molecular Weight442.31 g/mol
Exact Mass441.02
IUPAC NameN-(4-bromo-2-fluorophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3ccc(Br)cc3F)ccc21
InChIInChI=1S/C17H17BrFN3O3S/c1-3-21-15-8-6-12(10-16(15)22(4-2)17(21)23)26(24,25)20-14-7-5-11(18)9-13(14)19/h5-10,20H,3-4H2,1-2H3
InChIKeyNCWKSMAIOFYQDB-UHFFFAOYSA-N
XLogP3.55
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-Dihydro-2-oxo-1-propyl-1H-benzimidazole-5-sulfonamide
CID 28819101
N-(3-bromophenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 56931306
N-(4-bromophenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 56931424
N'-(4-bromophenyl)-2-oxo-1,3-dihydrobenzimidazole-5-sulfonohydrazide
CID 127027138
N'-(4-bromophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonohydrazide
CID 127027140
N-(3-bromophenyl)-4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 145983242
4-(3-butyl-2-oxoimidazolidin-1-yl)-N-(3-fluorophenyl)benzenesulfonamide
CID 145983724
N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 155569163
N-(4-fluorophenyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 701109
N-methyl-2-oxo-N-phenyl-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 2957874
N-ethyl-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 2226213
N,N-dibutyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 2209250

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide (CID 17252059) is N-(4-bromo-2-fluorophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide is CCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3ccc(Br)cc3F)ccc21.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is NCWKSMAIOFYQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3O3S/c1-3-21-15-8-6-12(10-16(15)22(4-2)17(21)23)26(24,25)20-14-7-5-11(18)9-13(14)19/h5-10,20H,3-4H2,1-2H3.
What are the key properties of N-(4-bromo-2-fluorophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide?
N-(4-bromo-2-fluorophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 442.31 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 17252059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).