(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C20H20F2N2O5S — CID 18075411

IUPAC(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H20F2N2O5S/c21-20(22)29-17-7-4-15(5-8-17)6-9-19(25)23-16-2-1-3-18(14-16)30(26,27)24-10-12-28-13-11-24/h1-9,14,20H,10-13H2,(H,23,25)/b9-6+
InChIKeyKFJLAEAWWOXFSY-RMKNXTFCSA-N
MW438.45 g/mol
LogP2.96
Rot. Bonds7

About (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide

(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 18075411) has the molecular formula C20H20F2N2O5S and a molecular weight of 438.45 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID18075411
Molecular FormulaC20H20F2N2O5S
Molecular Weight438.45 g/mol
Exact Mass438.11
IUPAC Name(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H20F2N2O5S/c21-20(22)29-17-7-4-15(5-8-17)6-9-19(25)23-16-2-1-3-18(14-16)30(26,27)24-10-12-28-13-11-24/h1-9,14,20H,10-13H2,(H,23,25)/b9-6+
InChIKeyKFJLAEAWWOXFSY-RMKNXTFCSA-N
XLogP2.96
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
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 (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 18075411) is (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide is O=C(/C=C/c1ccc(OC(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is KFJLAEAWWOXFSY-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H20F2N2O5S/c21-20(22)29-17-7-4-15(5-8-17)6-9-19(25)23-16-2-1-3-18(14-16)30(26,27)24-10-12-28-13-11-24/h1-9,14,20H,10-13H2,(H,23,25)/b9-6+.
What are the key properties of (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 438.45 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)phenyl]-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 18075411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).