(E)-3-ethoxycarbonyl-6-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]hex-3-en-5-ynoic acid

C22H20FNO6S — CID 11362809

IUPAC(E)-3-ethoxycarbonyl-6-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]hex-3-en-5-ynoic acid
SMILESCCOC(=O)/C(=C/C#Cc1cc(F)ccc1NS(=O)(=O)c1ccc(C)cc1)CC(=O)O
InChIInChI=1S/C22H20FNO6S/c1-3-30-22(27)17(14-21(25)26)6-4-5-16-13-18(23)9-12-20(16)24-31(28,29)19-10-7-15(2)8-11-19/h6-13,24H,3,14H2,1-2H3,(H,25,26)/b17-6+
InChIKeyIBQBUPNGVBHCHZ-UBKPWBPPSA-N
MW445.47 g/mol
LogP3.25
Rot. Bonds7

About (E)-3-ethoxycarbonyl-6-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]hex-3-en-5-ynoic acid

(E)-3-ethoxycarbonyl-6-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]hex-3-en-5-ynoic acid (PubChem CID 11362809) has the molecular formula C22H20FNO6S and a molecular weight of 445.47 g/mol. Its IUPAC name is (E)-3-ethoxycarbonyl-6-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]hex-3-en-5-ynoic acid.

Molecular Properties

Compound Name(E)-3-ethoxycarbonyl-6-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]hex-3-en-5-ynoic acid
PubChem CID11362809
Molecular FormulaC22H20FNO6S
Molecular Weight445.47 g/mol
Exact Mass445.10
IUPAC Name(E)-3-ethoxycarbonyl-6-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]hex-3-en-5-ynoic acid
SMILESCCOC(=O)/C(=C/C#Cc1cc(F)ccc1NS(=O)(=O)c1ccc(C)cc1)CC(=O)O
InChIInChI=1S/C22H20FNO6S/c1-3-30-22(27)17(14-21(25)26)6-4-5-16-13-18(23)9-12-20(16)24-31(28,29)19-10-7-15(2)8-11-19/h6-13,24H,3,14H2,1-2H3,(H,25,26)/b17-6+
InChIKeyIBQBUPNGVBHCHZ-UBKPWBPPSA-N
XLogP3.25
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxycarbonyl-6-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]hex-3-en-5-ynoic acid?
The IUPAC name of (E)-3-ethoxycarbonyl-6-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]hex-3-en-5-ynoic acid (CID 11362809) is (E)-3-ethoxycarbonyl-6-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]hex-3-en-5-ynoic acid.
What is the SMILES notation for (E)-3-ethoxycarbonyl-6-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]hex-3-en-5-ynoic acid?
The canonical SMILES for (E)-3-ethoxycarbonyl-6-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]hex-3-en-5-ynoic acid is CCOC(=O)/C(=C/C#Cc1cc(F)ccc1NS(=O)(=O)c1ccc(C)cc1)CC(=O)O.
What is the InChIKey of (E)-3-ethoxycarbonyl-6-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]hex-3-en-5-ynoic acid?
The InChIKey is IBQBUPNGVBHCHZ-UBKPWBPPSA-N. The full InChI is InChI=1S/C22H20FNO6S/c1-3-30-22(27)17(14-21(25)26)6-4-5-16-13-18(23)9-12-20(16)24-31(28,29)19-10-7-15(2)8-11-19/h6-13,24H,3,14H2,1-2H3,(H,25,26)/b17-6+.
What are the key properties of (E)-3-ethoxycarbonyl-6-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]hex-3-en-5-ynoic acid?
(E)-3-ethoxycarbonyl-6-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]hex-3-en-5-ynoic acid has a molecular weight of 445.47 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxycarbonyl-6-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]hex-3-en-5-ynoic acid is sourced from PubChem (CID 11362809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).