methyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate

C18H14BrClFN3O4S — CID 122594655

IUPACmethyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl
InChIInChI=1S/C18H14BrClFN3O4S/c1-28-17(25)9-23-29(26,27)16-7-11(3-5-13(16)20)18-22-8-15(24-18)10-2-4-12(19)14(21)6-10/h2-8,23H,9H2,1H3,(H,22,24)
InChIKeyGZZVNOWLOLIXNV-UHFFFAOYSA-N
MW502.75 g/mol
LogP3.75
Rot. Bonds6

About methyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate

methyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate (PubChem CID 122594655) has the molecular formula C18H14BrClFN3O4S and a molecular weight of 502.75 g/mol. Its IUPAC name is methyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate
PubChem CID122594655
Molecular FormulaC18H14BrClFN3O4S
Molecular Weight502.75 g/mol
Exact Mass500.96
IUPAC Namemethyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl
InChIInChI=1S/C18H14BrClFN3O4S/c1-28-17(25)9-23-29(26,27)16-7-11(3-5-13(16)20)18-22-8-15(24-18)10-2-4-12(19)14(21)6-10/h2-8,23H,9H2,1H3,(H,22,24)
InChIKeyGZZVNOWLOLIXNV-UHFFFAOYSA-N
XLogP3.75
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.75
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate with MolForge

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Related Compounds

methyl N-[6-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]hexyl]carbamate
CID 122595826
methyl N-[2-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylamino]-2-oxoethyl]carbamate
CID 122595951
5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chloro-N-propan-2-ylbenzenesulfonamide
CID 122596060
methyl 1-[4-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]butanoylamino]cyclopropane-1-carboxylate
CID 122595855
methyl N-[1-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylcarbamoyl]cyclopropyl]carbamate
CID 122595854
(3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol
CID 122594773
methyl N-[7-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]heptyl]carbamate
CID 145165878
(4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol
CID 122594731
(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
N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine
CID 145165864
N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-3-[methoxy(methyl)-λ3-iodanyl]propan-1-amine
CID 145165755

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate?
The IUPAC name of methyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate (CID 122594655) is methyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate?
The canonical SMILES for methyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate is COC(=O)CNS(=O)(=O)c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl.
What is the InChIKey of methyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate?
The InChIKey is GZZVNOWLOLIXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClFN3O4S/c1-28-17(25)9-23-29(26,27)16-7-11(3-5-13(16)20)18-22-8-15(24-18)10-2-4-12(19)14(21)6-10/h2-8,23H,9H2,1H3,(H,22,24).
What are the key properties of methyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate?
methyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate has a molecular weight of 502.75 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate is sourced from PubChem (CID 122594655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).