tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]prop-2-enoate

C17H19FN2O4S — CID 101414553

IUPACtert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]prop-2-enoate
SMILESCc1ccc(S(=O)(=O)n2cnc(/C=C(\F)C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C17H19FN2O4S/c1-12-5-7-14(8-6-12)25(22,23)20-10-13(19-11-20)9-15(18)16(21)24-17(2,3)4/h5-11H,1-4H3/b15-9-
InChIKeyJENDNWBWCFQCHH-DHDCSXOGSA-N
MW366.41 g/mol
LogP3.08
Rot. Bonds4

About tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]prop-2-enoate

tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]prop-2-enoate (PubChem CID 101414553) has the molecular formula C17H19FN2O4S and a molecular weight of 366.41 g/mol. Its IUPAC name is tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]prop-2-enoate
PubChem CID101414553
Molecular FormulaC17H19FN2O4S
Molecular Weight366.41 g/mol
Exact Mass366.10
IUPAC Nametert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]prop-2-enoate
SMILESCc1ccc(S(=O)(=O)n2cnc(/C=C(\F)C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C17H19FN2O4S/c1-12-5-7-14(8-6-12)25(22,23)20-10-13(19-11-20)9-15(18)16(21)24-17(2,3)4/h5-11H,1-4H3/b15-9-
InChIKeyJENDNWBWCFQCHH-DHDCSXOGSA-N
XLogP3.08
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]prop-2-enoate?
The IUPAC name of tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]prop-2-enoate (CID 101414553) is tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]prop-2-enoate is Cc1ccc(S(=O)(=O)n2cnc(/C=C(\F)C(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]prop-2-enoate?
The InChIKey is JENDNWBWCFQCHH-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H19FN2O4S/c1-12-5-7-14(8-6-12)25(22,23)20-10-13(19-11-20)9-15(18)16(21)24-17(2,3)4/h5-11H,1-4H3/b15-9-.
What are the key properties of tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]prop-2-enoate?
tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]prop-2-enoate has a molecular weight of 366.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 101414553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).