3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[2-(methanesulfonamido)phenyl]ethyl]prop-2-enamide

C21H24F2N2O5S — CID 55962692

IUPAC3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[2-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
SMILESCCOc1cc(C=CC(=O)NC(C)c2ccccc2NS(C)(=O)=O)ccc1OC(F)F
InChIInChI=1S/C21H24F2N2O5S/c1-4-29-19-13-15(9-11-18(19)30-21(22)23)10-12-20(26)24-14(2)16-7-5-6-8-17(16)25-31(3,27)28/h5-14,21,25H,4H2,1-3H3,(H,24,26)
InChIKeyABXYZAOYWAROSB-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.95
Rot. Bonds10

About 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[2-(methanesulfonamido)phenyl]ethyl]prop-2-enamide

3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[2-(methanesulfonamido)phenyl]ethyl]prop-2-enamide (PubChem CID 55962692) has the molecular formula C21H24F2N2O5S and a molecular weight of 454.50 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[2-(methanesulfonamido)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[2-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
PubChem CID55962692
Molecular FormulaC21H24F2N2O5S
Molecular Weight454.50 g/mol
Exact Mass454.14
IUPAC Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[2-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
SMILESCCOc1cc(C=CC(=O)NC(C)c2ccccc2NS(C)(=O)=O)ccc1OC(F)F
InChIInChI=1S/C21H24F2N2O5S/c1-4-29-19-13-15(9-11-18(19)30-21(22)23)10-12-20(26)24-14(2)16-7-5-6-8-17(16)25-31(3,27)28/h5-14,21,25H,4H2,1-3H3,(H,24,26)
InChIKeyABXYZAOYWAROSB-UHFFFAOYSA-N
XLogP3.95
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 78771438
(2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752395
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
N-[2-(difluoromethoxy)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 102603110
(E)-3-(3,4-diethoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 732816
(E)-3-(3,4-diethoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 732818
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 38573380
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-phenoxyethyl)prop-2-enamide
CID 33249438
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892647
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46566499
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide
CID 39953641

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[2-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?
The IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[2-(methanesulfonamido)phenyl]ethyl]prop-2-enamide (CID 55962692) is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[2-(methanesulfonamido)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[2-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[2-(methanesulfonamido)phenyl]ethyl]prop-2-enamide is CCOc1cc(C=CC(=O)NC(C)c2ccccc2NS(C)(=O)=O)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[2-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?
The InChIKey is ABXYZAOYWAROSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O5S/c1-4-29-19-13-15(9-11-18(19)30-21(22)23)10-12-20(26)24-14(2)16-7-5-6-8-17(16)25-31(3,27)28/h5-14,21,25H,4H2,1-3H3,(H,24,26).
What are the key properties of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[2-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[2-(methanesulfonamido)phenyl]ethyl]prop-2-enamide has a molecular weight of 454.50 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[2-(methanesulfonamido)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 55962692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).