(2-chloro-6-fluorophenyl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

C20H19ClFNO5S — CID 2553435

IUPAC(2-chloro-6-fluorophenyl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1c(F)cccc1Cl
InChIInChI=1S/C20H19ClFNO5S/c21-18-2-1-3-19(22)17(18)14-28-20(24)9-6-15-4-7-16(8-5-15)29(25,26)23-10-12-27-13-11-23/h1-9H,10-14H2/b9-6+
InChIKeyZZRCMDKJGBWKNJ-RMKNXTFCSA-N
MW439.89 g/mol
LogP3.26
Rot. Bonds6

About (2-chloro-6-fluorophenyl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

(2-chloro-6-fluorophenyl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 2553435) has the molecular formula C20H19ClFNO5S and a molecular weight of 439.89 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
PubChem CID2553435
Molecular FormulaC20H19ClFNO5S
Molecular Weight439.89 g/mol
Exact Mass439.07
IUPAC Name(2-chloro-6-fluorophenyl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1c(F)cccc1Cl
InChIInChI=1S/C20H19ClFNO5S/c21-18-2-1-3-19(22)17(18)14-28-20(24)9-6-15-4-7-16(8-5-15)29(25,26)23-10-12-27-13-11-23/h1-9H,10-14H2/b9-6+
InChIKeyZZRCMDKJGBWKNJ-RMKNXTFCSA-N
XLogP3.26
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.89
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2-chloro-6-fluorophenyl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 2553435) is (2-chloro-6-fluorophenyl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is ZZRCMDKJGBWKNJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H19ClFNO5S/c21-18-2-1-3-19(22)17(18)14-28-20(24)9-6-15-4-7-16(8-5-15)29(25,26)23-10-12-27-13-11-23/h1-9H,10-14H2/b9-6+.
What are the key properties of (2-chloro-6-fluorophenyl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
(2-chloro-6-fluorophenyl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 439.89 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 2553435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).