(E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide

C20H21F2NO5S — CID 55340127

IUPAC(E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)Nc2ccccc2S(=O)(=O)C(F)F)cc1OC
InChIInChI=1S/C20H21F2NO5S/c1-3-12-28-16-10-8-14(13-17(16)27-2)9-11-19(24)23-15-6-4-5-7-18(15)29(25,26)20(21)22/h4-11,13,20H,3,12H2,1-2H3,(H,23,24)/b11-9+
InChIKeyRMXIRPVFMOCGTA-PKNBQFBNSA-N
MW425.45 g/mol
LogP4.13
Rot. Bonds9

About (E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide

(E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide (PubChem CID 55340127) has the molecular formula C20H21F2NO5S and a molecular weight of 425.45 g/mol. Its IUPAC name is (E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
PubChem CID55340127
Molecular FormulaC20H21F2NO5S
Molecular Weight425.45 g/mol
Exact Mass425.11
IUPAC Name(E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)Nc2ccccc2S(=O)(=O)C(F)F)cc1OC
InChIInChI=1S/C20H21F2NO5S/c1-3-12-28-16-10-8-14(13-17(16)27-2)9-11-19(24)23-15-6-4-5-7-18(15)29(25,26)20(21)22/h4-11,13,20H,3,12H2,1-2H3,(H,23,24)/b11-9+
InChIKeyRMXIRPVFMOCGTA-PKNBQFBNSA-N
XLogP4.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.13
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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Related Compounds

N-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 5127825
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4224140
(E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 52707582
2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
N-[2-(difluoromethoxy)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 102603110
N-(2-ethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433188
N-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 4224141
(E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 55340337
3-(3-methoxy-4-propoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 3440540
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 51308733
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide (CID 55340127) is (E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide is CCCOc1ccc(/C=C/C(=O)Nc2ccccc2S(=O)(=O)C(F)F)cc1OC.
What is the InChIKey of (E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide?
The InChIKey is RMXIRPVFMOCGTA-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H21F2NO5S/c1-3-12-28-16-10-8-14(13-17(16)27-2)9-11-19(24)23-15-6-4-5-7-18(15)29(25,26)20(21)22/h4-11,13,20H,3,12H2,1-2H3,(H,23,24)/b11-9+.
What are the key properties of (E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide?
(E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide has a molecular weight of 425.45 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 55340127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).