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

C21H20BrClFN3O3S — CID 122594731

IUPAC(4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol
SMILESO=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1CCC[C@@H](O)CC1
InChIInChI=1S/C21H20BrClFN3O3S/c22-16-5-3-13(10-18(16)24)19-12-25-21(26-19)14-4-6-17(23)20(11-14)31(29,30)27-8-1-2-15(28)7-9-27/h3-6,10-12,15,28H,1-2,7-9H2,(H,25,26)/t15-/m1/s1
InChIKeyOUYKCBKGFJJVRZ-OAHLLOKOSA-N
MW528.83 g/mol
LogP4.83
Rot. Bonds4

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

(4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol (PubChem CID 122594731) has the molecular formula C21H20BrClFN3O3S and a molecular weight of 528.83 g/mol. Its IUPAC name is (4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol.

Molecular Properties

Compound Name(4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol
PubChem CID122594731
Molecular FormulaC21H20BrClFN3O3S
Molecular Weight528.83 g/mol
Exact Mass527.01
IUPAC Name(4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol
SMILESO=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1CCC[C@@H](O)CC1
InChIInChI=1S/C21H20BrClFN3O3S/c22-16-5-3-13(10-18(16)24)19-12-25-21(26-19)14-4-6-17(23)20(11-14)31(29,30)27-8-1-2-15(28)7-9-27/h3-6,10-12,15,28H,1-2,7-9H2,(H,25,26)/t15-/m1/s1
InChIKeyOUYKCBKGFJJVRZ-OAHLLOKOSA-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

1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-ol
CID 122594660
(3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol
CID 122594773
(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
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]sulfonylpiperidine
CID 122594576
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-[2-chloro-5-[5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonylpiperidin-4-ol
CID 122595824
1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-one
CID 122594569
5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chloro-N-propan-2-ylbenzenesulfonamide
CID 122596060
1-[2-chloro-5-(5-thiophen-2-yl-1H-imidazol-2-yl)phenyl]sulfonylpiperidin-4-ol
CID 122594560

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol?
The IUPAC name of (4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol (CID 122594731) is (4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol.
What is the SMILES notation for (4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol?
The canonical SMILES for (4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol is O=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1CCC[C@@H](O)CC1.
What is the InChIKey of (4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol?
The InChIKey is OUYKCBKGFJJVRZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20BrClFN3O3S/c22-16-5-3-13(10-18(16)24)19-12-25-21(26-19)14-4-6-17(23)20(11-14)31(29,30)27-8-1-2-15(28)7-9-27/h3-6,10-12,15,28H,1-2,7-9H2,(H,25,26)/t15-/m1/s1.
What are the key properties of (4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol?
(4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-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 (4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol is sourced from PubChem (CID 122594731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).