[1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] (2S)-2-aminopropanoate

C23H23BrClFN4O4S — CID 122594555

IUPAC[1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC1CCN(S(=O)(=O)c2cc(-c3ncc(-c4ccc(F)c(Br)c4)[nH]3)ccc2Cl)CC1
InChIInChI=1S/C23H23BrClFN4O4S/c1-13(27)23(31)34-16-6-8-30(9-7-16)35(32,33)21-11-15(2-4-18(21)25)22-28-12-20(29-22)14-3-5-19(26)17(24)10-14/h2-5,10-13,16H,6-9,27H2,1H3,(H,28,29)/t13-/m0/s1
InChIKeyXKTGLGMDSFPTPZ-ZDUSSCGKSA-N
MW585.88 g/mol
LogP4.34
Rot. Bonds6

About [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] (2S)-2-aminopropanoate

[1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] (2S)-2-aminopropanoate (PubChem CID 122594555) has the molecular formula C23H23BrClFN4O4S and a molecular weight of 585.88 g/mol. Its IUPAC name is [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] (2S)-2-aminopropanoate
PubChem CID122594555
Molecular FormulaC23H23BrClFN4O4S
Molecular Weight585.88 g/mol
Exact Mass584.03
IUPAC Name[1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC1CCN(S(=O)(=O)c2cc(-c3ncc(-c4ccc(F)c(Br)c4)[nH]3)ccc2Cl)CC1
InChIInChI=1S/C23H23BrClFN4O4S/c1-13(27)23(31)34-16-6-8-30(9-7-16)35(32,33)21-11-15(2-4-18(21)25)22-28-12-20(29-22)14-3-5-19(26)17(24)10-14/h2-5,10-13,16H,6-9,27H2,1H3,(H,28,29)/t13-/m0/s1
InChIKeyXKTGLGMDSFPTPZ-ZDUSSCGKSA-N
XLogP4.34
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.88
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
(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
(3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol
CID 122594773
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]-2-chlorophenyl]sulfonylazepan-3-ol
CID 122594660
1-[2-chloro-5-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonylpiperidin-4-ol
CID 122594630
(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-(1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol
CID 122594613
(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-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] (2S)-2-aminopropanoate?
The IUPAC name of [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] (2S)-2-aminopropanoate (CID 122594555) is [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] (2S)-2-aminopropanoate is C[C@H](N)C(=O)OC1CCN(S(=O)(=O)c2cc(-c3ncc(-c4ccc(F)c(Br)c4)[nH]3)ccc2Cl)CC1.
What is the InChIKey of [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] (2S)-2-aminopropanoate?
The InChIKey is XKTGLGMDSFPTPZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23BrClFN4O4S/c1-13(27)23(31)34-16-6-8-30(9-7-16)35(32,33)21-11-15(2-4-18(21)25)22-28-12-20(29-22)14-3-5-19(26)17(24)10-14/h2-5,10-13,16H,6-9,27H2,1H3,(H,28,29)/t13-/m0/s1.
What are the key properties of [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] (2S)-2-aminopropanoate?
[1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] (2S)-2-aminopropanoate has a molecular weight of 585.88 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 122594555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).