(E)-N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide

C20H22F2N2O4S — CID 55679628

IUPAC(E)-N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCCC(NC(=O)/C=C/c1ccc(S(=O)(=O)NC)cc1)c1ccccc1OC(F)F
InChIInChI=1S/C20H22F2N2O4S/c1-3-17(16-6-4-5-7-18(16)28-20(21)22)24-19(25)13-10-14-8-11-15(12-9-14)29(26,27)23-2/h4-13,17,20,23H,3H2,1-2H3,(H,24,25)/b13-10+
InChIKeyCQTUFESMESRIAW-JLHYYAGUSA-N
MW424.47 g/mol
LogP3.48
Rot. Bonds9

About (E)-N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide

(E)-N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 55679628) has the molecular formula C20H22F2N2O4S and a molecular weight of 424.47 g/mol. Its IUPAC name is (E)-N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
PubChem CID55679628
Molecular FormulaC20H22F2N2O4S
Molecular Weight424.47 g/mol
Exact Mass424.13
IUPAC Name(E)-N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCCC(NC(=O)/C=C/c1ccc(S(=O)(=O)NC)cc1)c1ccccc1OC(F)F
InChIInChI=1S/C20H22F2N2O4S/c1-3-17(16-6-4-5-7-18(16)28-20(21)22)24-19(25)13-10-14-8-11-15(12-9-14)29(26,27)23-2/h4-13,17,20,23H,3H2,1-2H3,(H,24,25)/b13-10+
InChIKeyCQTUFESMESRIAW-JLHYYAGUSA-N
XLogP3.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(ethylsulfamoyl)benzamide
CID 55656191
N-[(1S)-1-[2-(difluoromethoxy)phenyl]propyl]ethanesulfonamide
CID 95781613
(E)-3-(4-fluorophenyl)-N-(1-phenylpropyl)prop-2-enamide
CID 17327962
(E)-3-[4-(methylsulfamoyl)phenyl]-N-phenylprop-2-enamide
CID 51280623
N-[(1S)-1-[2-(difluoromethoxy)phenyl]propyl]-2-phenoxyacetamide
CID 34703779
N-[1-[2-(difluoromethoxy)phenyl]propyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60511438
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[2-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 55962692
N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-pyrrolidin-1-ylsulfonylbutanamide
CID 112844401
(E)-3-(2-methoxyphenyl)-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]prop-2-enamide
CID 99998752
ethyl 3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
CID 60590322
3-(3-chloro-4-methylphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide
CID 55902188
N-[(1S)-1-[2-(difluoromethoxy)phenyl]propyl]-3-phenoxypropanamide
CID 51942664

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide (CID 55679628) is (E)-N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide is CCC(NC(=O)/C=C/c1ccc(S(=O)(=O)NC)cc1)c1ccccc1OC(F)F.
What is the InChIKey of (E)-N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is CQTUFESMESRIAW-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H22F2N2O4S/c1-3-17(16-6-4-5-7-18(16)28-20(21)22)24-19(25)13-10-14-8-11-15(12-9-14)29(26,27)23-2/h4-13,17,20,23H,3H2,1-2H3,(H,24,25)/b13-10+.
What are the key properties of (E)-N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
(E)-N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 424.47 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55679628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).