2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole

C18H18BrN3O2S — CID 16582831

IUPAC2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C18H18BrN3O2S/c19-14-5-7-15(8-6-14)25(23,24)22-11-9-13(10-12-22)18-20-16-3-1-2-4-17(16)21-18/h1-8,13H,9-12H2,(H,20,21)
InChIKeyJGGCNSHLRQFVJC-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.89
Rot. Bonds3

About 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole

2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole (PubChem CID 16582831) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
PubChem CID16582831
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C18H18BrN3O2S/c19-14-5-7-15(8-6-14)25(23,24)22-11-9-13(10-12-22)18-20-16-3-1-2-4-17(16)21-18/h1-8,13H,9-12H2,(H,20,21)
InChIKeyJGGCNSHLRQFVJC-UHFFFAOYSA-N
XLogP3.89
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 780101
2-[1-(biphenyl-4-ylsulfonyl)piperidin-4-yl]-1H-benzimidazole
CID 44565638
N-(1H-benzimidazol-2-ylmethyl)benzenesulfonamide
CID 2990472
N-(1H-benzimidazol-2-ylmethyl)-4-methylbenzenesulfonamide
CID 709075
N-{4-[4-(1H-Benzoimidazol-2-yl)-piperidine-1-sulfonyl]-phenyl}-acetamide
CID 645663
2-(3-Methyl-piperidin-1-ylmethyl)-1-(toluene-4-sulfonyl)-1H-benzoimidazole
CID 3217760
2-((4-((3,4-dimethylphenyl)sulfonyl)piperazin-1-yl)methyl)-1H-benzo[d]imidazole
CID 3468329
N-(4-Bromo-2-fluorophenyl)-2-phenyl-1H-1,3-benzodiazole-5-sulfonamide
CID 4436545
1-(4-Bromobenzenesulfonyl)-2-[(1E)-2-[4-(methylsulfanyl)phenyl]ethenyl]-1H-1,3-benzodiazole
CID 15990863
1-(4-Bromobenzenesulfonyl)-2-[(1E)-2-(4-methylphenyl)ethenyl]-1H-1,3-benzodiazole
CID 16034349
2-[1-(3-Trifluoromethyl-benzenesulfonyl)-piperidin-4-yl]-1H-benzoimidazole
CID 16582835
N-(4-((4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)sulfonyl)phenyl)propionamide
CID 16822750

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole (CID 16582831) is 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole is O=S(=O)(c1ccc(Br)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole?
The InChIKey is JGGCNSHLRQFVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c19-14-5-7-15(8-6-14)25(23,24)22-11-9-13(10-12-22)18-20-16-3-1-2-4-17(16)21-18/h1-8,13H,9-12H2,(H,20,21).
What are the key properties of 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole?
2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole has a molecular weight of 420.33 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole is sourced from PubChem (CID 16582831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).