(3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol

C21H20BrClFN3O4S — CID 122594773

IUPAC(3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol
SMILESO=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1C[C@H](O)CC[C@H](O)C1
InChIInChI=1S/C21H20BrClFN3O4S/c22-16-5-1-12(7-18(16)24)19-9-25-21(26-19)13-2-6-17(23)20(8-13)32(30,31)27-10-14(28)3-4-15(29)11-27/h1-2,5-9,14-15,28-29H,3-4,10-11H2,(H,25,26)/t14-,15+
InChIKeyPQHRKHKSIPTMKQ-GASCZTMLSA-N
MW544.83 g/mol
LogP3.81
Rot. Bonds4

About (3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol

(3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol (PubChem CID 122594773) has the molecular formula C21H20BrClFN3O4S and a molecular weight of 544.83 g/mol. Its IUPAC name is (3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol.

Molecular Properties

Compound Name(3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol
PubChem CID122594773
Molecular FormulaC21H20BrClFN3O4S
Molecular Weight544.83 g/mol
Exact Mass543.00
IUPAC Name(3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol
SMILESO=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1C[C@H](O)CC[C@H](O)C1
InChIInChI=1S/C21H20BrClFN3O4S/c22-16-5-1-12(7-18(16)24)19-9-25-21(26-19)13-2-6-17(23)20(8-13)32(30,31)27-10-14(28)3-4-15(29)11-27/h1-2,5-9,14-15,28-29H,3-4,10-11H2,(H,25,26)/t14-,15+
InChIKeyPQHRKHKSIPTMKQ-GASCZTMLSA-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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Related Compounds

(3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol
CID 122594725
1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-ol
CID 122594660
(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
(4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol
CID 122594731
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-[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
methyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate
CID 122594655
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-[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

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol?
The IUPAC name of (3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol (CID 122594773) is (3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol.
What is the SMILES notation for (3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol?
The canonical SMILES for (3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol is O=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1C[C@H](O)CC[C@H](O)C1.
What is the InChIKey of (3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol?
The InChIKey is PQHRKHKSIPTMKQ-GASCZTMLSA-N. The full InChI is InChI=1S/C21H20BrClFN3O4S/c22-16-5-1-12(7-18(16)24)19-9-25-21(26-19)13-2-6-17(23)20(8-13)32(30,31)27-10-14(28)3-4-15(29)11-27/h1-2,5-9,14-15,28-29H,3-4,10-11H2,(H,25,26)/t14-,15+.
What are the key properties of (3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol?
(3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-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 (3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol is sourced from PubChem (CID 122594773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).