5-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

C18H18BrFN4O3S — CID 55499915

IUPAC5-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN(Cc4ccc(F)cc4Br)CC3)cc2[nH]1
InChIInChI=1S/C18H18BrFN4O3S/c19-15-9-13(20)2-1-12(15)11-23-5-7-24(8-6-23)28(26,27)14-3-4-16-17(10-14)22-18(25)21-16/h1-4,9-10H,5-8,11H2,(H2,21,22,25)
InChIKeyDMFWUAVHWUIJNP-UHFFFAOYSA-N
MW469.34 g/mol
LogP2.26
Rot. Bonds4

About 5-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

5-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (PubChem CID 55499915) has the molecular formula C18H18BrFN4O3S and a molecular weight of 469.34 g/mol. Its IUPAC name is 5-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
PubChem CID55499915
Molecular FormulaC18H18BrFN4O3S
Molecular Weight469.34 g/mol
Exact Mass468.03
IUPAC Name5-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN(Cc4ccc(F)cc4Br)CC3)cc2[nH]1
InChIInChI=1S/C18H18BrFN4O3S/c19-15-9-13(20)2-1-12(15)11-23-5-7-24(8-6-23)28(26,27)14-3-4-16-17(10-14)22-18(25)21-16/h1-4,9-10H,5-8,11H2,(H2,21,22,25)
InChIKeyDMFWUAVHWUIJNP-UHFFFAOYSA-N
XLogP2.26
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one with MolForge

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Related Compounds

N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 39886452
N-(4-Bromo-2-fluorophenyl)-5-[(4-methylpiperidin-1-YL)sulfonyl]-2,3-dihydro-1H-indole-1-carboxamide
CID 16011493
1,3-dimethyl-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxobenzimidazole-5-sulfonamide
CID 153523875
US10508086, Example 72
CID 121415834
US10508086, Example 47
CID 135204920
US10508086, Example 41
CID 135205441
US10508086, Example 42
CID 135205686
US10508086, Example 40
CID 135205814
US10508086, Example 51
CID 135209900
5-[4-(4-Fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 8460216
N-(4-bromo-2-fluorophenyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 8777078
N-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 9464600

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (CID 55499915) is 5-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(S(=O)(=O)N3CCN(Cc4ccc(F)cc4Br)CC3)cc2[nH]1.
What is the InChIKey of 5-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The InChIKey is DMFWUAVHWUIJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN4O3S/c19-15-9-13(20)2-1-12(15)11-23-5-7-24(8-6-23)28(26,27)14-3-4-16-17(10-14)22-18(25)21-16/h1-4,9-10H,5-8,11H2,(H2,21,22,25).
What are the key properties of 5-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
5-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 469.34 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 55499915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).