1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-4-methylpiperidin-4-ol

C21H20BrClFN3O3S — CID 122594570

IUPAC1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(S(=O)(=O)c2cc(-c3ncc(-c4ccc(F)c(Br)c4)[nH]3)ccc2Cl)CC1
InChIInChI=1S/C21H20BrClFN3O3S/c1-21(28)6-8-27(9-7-21)31(29,30)19-11-14(2-4-16(19)23)20-25-12-18(26-20)13-3-5-17(24)15(22)10-13/h2-5,10-12,28H,6-9H2,1H3,(H,25,26)
InChIKeyVXHNEPCZEBZJNG-UHFFFAOYSA-N
MW528.83 g/mol
LogP4.83
Rot. Bonds4

About 1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-4-methylpiperidin-4-ol

1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-4-methylpiperidin-4-ol (PubChem CID 122594570) has the molecular formula C21H20BrClFN3O3S and a molecular weight of 528.83 g/mol. Its IUPAC name is 1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-4-methylpiperidin-4-ol
PubChem CID122594570
Molecular FormulaC21H20BrClFN3O3S
Molecular Weight528.83 g/mol
Exact Mass527.01
IUPAC Name1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(S(=O)(=O)c2cc(-c3ncc(-c4ccc(F)c(Br)c4)[nH]3)ccc2Cl)CC1
InChIInChI=1S/C21H20BrClFN3O3S/c1-21(28)6-8-27(9-7-21)31(29,30)19-11-14(2-4-16(19)23)20-25-12-18(26-20)13-3-5-17(24)15(22)10-13/h2-5,10-12,28H,6-9H2,1H3,(H,25,26)
InChIKeyVXHNEPCZEBZJNG-UHFFFAOYSA-N
XLogP4.83
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.83
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-4-methylpiperidin-4-ol?
The IUPAC name of 1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-4-methylpiperidin-4-ol (CID 122594570) is 1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-4-methylpiperidin-4-ol is CC1(O)CCN(S(=O)(=O)c2cc(-c3ncc(-c4ccc(F)c(Br)c4)[nH]3)ccc2Cl)CC1.
What is the InChIKey of 1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-4-methylpiperidin-4-ol?
The InChIKey is VXHNEPCZEBZJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClFN3O3S/c1-21(28)6-8-27(9-7-21)31(29,30)19-11-14(2-4-16(19)23)20-25-12-18(26-20)13-3-5-17(24)15(22)10-13/h2-5,10-12,28H,6-9H2,1H3,(H,25,26).
What are the key properties of 1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-4-methylpiperidin-4-ol?
1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-4-methylpiperidin-4-ol has a molecular weight of 528.83 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-4-methylpiperidin-4-ol is sourced from PubChem (CID 122594570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).