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

C21H20BrClFN3O4S — CID 122594559

IUPAC(4R,5R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-4,5-diol
SMILESO=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1CC[C@@H](O)[C@H](O)CC1
InChIInChI=1S/C21H20BrClFN3O4S/c22-14-3-1-12(9-16(14)24)17-11-25-21(26-17)13-2-4-15(23)20(10-13)32(30,31)27-7-5-18(28)19(29)6-8-27/h1-4,9-11,18-19,28-29H,5-8H2,(H,25,26)/t18-,19-/m1/s1
InChIKeyOCSUDAXELYLTQX-RTBURBONSA-N
MW544.83 g/mol
LogP3.81
Rot. Bonds4

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

(4R,5R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-4,5-diol (PubChem CID 122594559) has the molecular formula C21H20BrClFN3O4S and a molecular weight of 544.83 g/mol. Its IUPAC name is (4R,5R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-4,5-diol.

Molecular Properties

Compound Name(4R,5R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-4,5-diol
PubChem CID122594559
Molecular FormulaC21H20BrClFN3O4S
Molecular Weight544.83 g/mol
Exact Mass543.00
IUPAC Name(4R,5R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-4,5-diol
SMILESO=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1CC[C@@H](O)[C@H](O)CC1
InChIInChI=1S/C21H20BrClFN3O4S/c22-14-3-1-12(9-16(14)24)17-11-25-21(26-17)13-2-4-15(23)20(10-13)32(30,31)27-7-5-18(28)19(29)6-8-27/h1-4,9-11,18-19,28-29H,5-8H2,(H,25,26)/t18-,19-/m1/s1
InChIKeyOCSUDAXELYLTQX-RTBURBONSA-N
XLogP3.81
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.83
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-4,5-diol?
The IUPAC name of (4R,5R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-4,5-diol (CID 122594559) is (4R,5R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-4,5-diol.
What is the SMILES notation for (4R,5R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-4,5-diol?
The canonical SMILES for (4R,5R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-4,5-diol is O=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1CC[C@@H](O)[C@H](O)CC1.
What is the InChIKey of (4R,5R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-4,5-diol?
The InChIKey is OCSUDAXELYLTQX-RTBURBONSA-N. The full InChI is InChI=1S/C21H20BrClFN3O4S/c22-14-3-1-12(9-16(14)24)17-11-25-21(26-17)13-2-4-15(23)20(10-13)32(30,31)27-7-5-18(28)19(29)6-8-27/h1-4,9-11,18-19,28-29H,5-8H2,(H,25,26)/t18-,19-/m1/s1.
What are the key properties of (4R,5R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-4,5-diol?
(4R,5R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-4,5-diol has a molecular weight of 544.83 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-4,5-diol is sourced from PubChem (CID 122594559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).