2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide

C18H14F5NO5S — CID 91199805

IUPAC2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
SMILESCOc1ccc(CS(=O)(=O)C(=Cc2c(F)c(F)c(F)c(F)c2F)C(N)=O)cc1OC
InChIInChI=1S/C18H14F5NO5S/c1-28-10-4-3-8(5-11(10)29-2)7-30(26,27)12(18(24)25)6-9-13(19)15(21)17(23)16(22)14(9)20/h3-6H,7H2,1-2H3,(H2,24,25)
InChIKeyUUBGKCNCYSSQLH-UHFFFAOYSA-N
MW451.37 g/mol
LogP2.84
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide

2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide (PubChem CID 91199805) has the molecular formula C18H14F5NO5S and a molecular weight of 451.37 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
PubChem CID91199805
Molecular FormulaC18H14F5NO5S
Molecular Weight451.37 g/mol
Exact Mass451.05
IUPAC Name2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
SMILESCOc1ccc(CS(=O)(=O)C(=Cc2c(F)c(F)c(F)c(F)c2F)C(N)=O)cc1OC
InChIInChI=1S/C18H14F5NO5S/c1-28-10-4-3-8(5-11(10)29-2)7-30(26,27)12(18(24)25)6-9-13(19)15(21)17(23)16(22)14(9)20/h3-6H,7H2,1-2H3,(H2,24,25)
InChIKeyUUBGKCNCYSSQLH-UHFFFAOYSA-N
XLogP2.84
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 87630917
1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene
CID 87630680
3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
CID 68946173
1-[2-[(3,4-dimethoxyphenyl)methylsulfanyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene
CID 91190229
1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine
CID 81188878
2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid
CID 105354511
3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
CID 68942058
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 138550874
[amino(azaniumylidene)methyl]-[(3,4-dimethoxyphenyl)methyl]azanium sulfate
CID 135618143
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 108984925
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide (CID 91199805) is 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide is COc1ccc(CS(=O)(=O)C(=Cc2c(F)c(F)c(F)c(F)c2F)C(N)=O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
The InChIKey is UUBGKCNCYSSQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5NO5S/c1-28-10-4-3-8(5-11(10)29-2)7-30(26,27)12(18(24)25)6-9-13(19)15(21)17(23)16(22)14(9)20/h3-6H,7H2,1-2H3,(H2,24,25).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide has a molecular weight of 451.37 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide is sourced from PubChem (CID 91199805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).