2-[1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole

C18H16BrCl2N3O2S — CID 112807240

IUPAC2-[1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
SMILESO=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C18H16BrCl2N3O2S/c19-12-9-13(20)17(14(21)10-12)27(25,26)24-7-5-11(6-8-24)18-22-15-3-1-2-4-16(15)23-18/h1-4,9-11H,5-8H2,(H,22,23)
InChIKeyLREUDEVGSWBGLR-UHFFFAOYSA-N
MW489.22 g/mol
LogP5.20
Rot. Bonds3

About 2-[1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole

2-[1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole (PubChem CID 112807240) has the molecular formula C18H16BrCl2N3O2S and a molecular weight of 489.22 g/mol. Its IUPAC name is 2-[1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
PubChem CID112807240
Molecular FormulaC18H16BrCl2N3O2S
Molecular Weight489.22 g/mol
Exact Mass486.95
IUPAC Name2-[1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
SMILESO=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C18H16BrCl2N3O2S/c19-12-9-13(20)17(14(21)10-12)27(25,26)24-7-5-11(6-8-24)18-22-15-3-1-2-4-16(15)23-18/h1-4,9-11H,5-8H2,(H,22,23)
InChIKeyLREUDEVGSWBGLR-UHFFFAOYSA-N
XLogP5.20
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.22
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole (CID 112807240) is 2-[1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole is O=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCC(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole?
The InChIKey is LREUDEVGSWBGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrCl2N3O2S/c19-12-9-13(20)17(14(21)10-12)27(25,26)24-7-5-11(6-8-24)18-22-15-3-1-2-4-16(15)23-18/h1-4,9-11H,5-8H2,(H,22,23).
What are the key properties of 2-[1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole?
2-[1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole has a molecular weight of 489.22 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole is sourced from PubChem (CID 112807240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).