(3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol

C19H16BrClFN3O4S — CID 122594725

IUPAC(3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol
SMILESO=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C19H16BrClFN3O4S/c20-12-3-1-10(5-14(12)22)15-7-23-19(24-15)11-2-4-13(21)18(6-11)30(28,29)25-8-16(26)17(27)9-25/h1-7,16-17,26-27H,8-9H2,(H,23,24)/t16-,17-/m1/s1
InChIKeyVUZAXLZVGGZZFZ-IAGOWNOFSA-N
MW516.78 g/mol
LogP3.02
Rot. Bonds4

About (3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol

(3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol (PubChem CID 122594725) has the molecular formula C19H16BrClFN3O4S and a molecular weight of 516.78 g/mol. Its IUPAC name is (3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol
PubChem CID122594725
Molecular FormulaC19H16BrClFN3O4S
Molecular Weight516.78 g/mol
Exact Mass514.97
IUPAC Name(3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol
SMILESO=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C19H16BrClFN3O4S/c20-12-3-1-10(5-14(12)22)15-7-23-19(24-15)11-2-4-13(21)18(6-11)30(28,29)25-8-16(26)17(27)9-25/h1-7,16-17,26-27H,8-9H2,(H,23,24)/t16-,17-/m1/s1
InChIKeyVUZAXLZVGGZZFZ-IAGOWNOFSA-N
XLogP3.02
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.78
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
(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-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-ol
CID 122594660
(4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol
CID 122594731
1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidine
CID 122594576
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
methyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate
CID 122594655
4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile
CID 122595847
1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-4-[2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-5-chloro-4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]sulfonylphenyl]-2-chlorophenyl]sulfonyl-2-methylpiperidin-4-ol
CID 145165884
1-[2-chloro-5-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonylpiperidin-4-ol
CID 122594630
[1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] (2S)-2-aminopropanoate
CID 122594555

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol?
The IUPAC name of (3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol (CID 122594725) is (3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol.
What is the SMILES notation for (3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol?
The canonical SMILES for (3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol is O=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1C[C@@H](O)[C@H](O)C1.
What is the InChIKey of (3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol?
The InChIKey is VUZAXLZVGGZZFZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H16BrClFN3O4S/c20-12-3-1-10(5-14(12)22)15-7-23-19(24-15)11-2-4-13(21)18(6-11)30(28,29)25-8-16(26)17(27)9-25/h1-7,16-17,26-27H,8-9H2,(H,23,24)/t16-,17-/m1/s1.
What are the key properties of (3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol?
(3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol has a molecular weight of 516.78 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol is sourced from PubChem (CID 122594725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).