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

C21H20BrClFN3O3S — CID 122594660

IUPAC1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-ol
SMILESO=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1CCCCC(O)C1
InChIInChI=1S/C21H20BrClFN3O3S/c22-16-6-4-13(9-18(16)24)19-11-25-21(26-19)14-5-7-17(23)20(10-14)31(29,30)27-8-2-1-3-15(28)12-27/h4-7,9-11,15,28H,1-3,8,12H2,(H,25,26)
InChIKeyBUANAZUUOYJJKI-UHFFFAOYSA-N
MW528.83 g/mol
LogP4.83
Rot. Bonds4

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

1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-ol (PubChem CID 122594660) has the molecular formula C21H20BrClFN3O3S and a molecular weight of 528.83 g/mol. Its IUPAC name is 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-ol.

Molecular Properties

Compound Name1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-ol
PubChem CID122594660
Molecular FormulaC21H20BrClFN3O3S
Molecular Weight528.83 g/mol
Exact Mass527.01
IUPAC Name1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-ol
SMILESO=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1CCCCC(O)C1
InChIInChI=1S/C21H20BrClFN3O3S/c22-16-6-4-13(9-18(16)24)19-11-25-21(26-19)14-5-7-17(23)20(10-14)31(29,30)27-8-2-1-3-15(28)12-27/h4-7,9-11,15,28H,1-3,8,12H2,(H,25,26)
InChIKeyBUANAZUUOYJJKI-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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Related Compounds

(3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol
CID 122594773
(4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol
CID 122594731
(3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol
CID 122594725
(1R,5S,7R)-3-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-3-azabicyclo[5.1.0]octan-5-ol
CID 122594575
1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidine
CID 122594576
4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile
CID 122595847
1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-one
CID 122594569
1-[2-chloro-5-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonylpiperidin-4-ol
CID 122594630
1-[5-[5-(1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol
CID 122594613
[1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] (2S)-2-aminopropanoate
CID 122594555
(5R)-8-[2-chloro-5-[5-(3-chloro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 130287321
methyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate
CID 122594655

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-ol?
The IUPAC name of 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-ol (CID 122594660) is 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-ol.
What is the SMILES notation for 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-ol?
The canonical SMILES for 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-ol is O=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1CCCCC(O)C1.
What is the InChIKey of 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-ol?
The InChIKey is BUANAZUUOYJJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClFN3O3S/c22-16-6-4-13(9-18(16)24)19-11-25-21(26-19)14-5-7-17(23)20(10-14)31(29,30)27-8-2-1-3-15(28)12-27/h4-7,9-11,15,28H,1-3,8,12H2,(H,25,26).
What are the key properties of 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-ol?
1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-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-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-ol is sourced from PubChem (CID 122594660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).