(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide

C17H11F5N2O6S — CID 87630917

IUPAC(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
SMILESCOc1ccc(CS(=O)(=O)/C(=C/c2c(F)c(F)c(F)c(F)c2F)C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11F5N2O6S/c1-30-10-3-2-7(4-9(10)24(26)27)6-31(28,29)11(17(23)25)5-8-12(18)14(20)16(22)15(21)13(8)19/h2-5H,6H2,1H3,(H2,23,25)/b11-5+
InChIKeyUZSLWNGVUKRTFB-VZUCSPMQSA-N
MW466.34 g/mol
LogP2.74
Rot. Bonds7

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

(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide (PubChem CID 87630917) has the molecular formula C17H11F5N2O6S and a molecular weight of 466.34 g/mol. Its IUPAC name is (E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
PubChem CID87630917
Molecular FormulaC17H11F5N2O6S
Molecular Weight466.34 g/mol
Exact Mass466.03
IUPAC Name(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
SMILESCOc1ccc(CS(=O)(=O)/C(=C/c2c(F)c(F)c(F)c(F)c2F)C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11F5N2O6S/c1-30-10-3-2-7(4-9(10)24(26)27)6-31(28,29)11(17(23)25)5-8-12(18)14(20)16(22)15(21)13(8)19/h2-5H,6H2,1H3,(H2,23,25)/b11-5+
InChIKeyUZSLWNGVUKRTFB-VZUCSPMQSA-N
XLogP2.74
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene
CID 87630680
1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene
CID 87631449
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
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene
CID 54578536
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923
3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid
CID 103973341
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide (CID 87630917) is (E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide is COc1ccc(CS(=O)(=O)/C(=C/c2c(F)c(F)c(F)c(F)c2F)C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of (E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
The InChIKey is UZSLWNGVUKRTFB-VZUCSPMQSA-N. The full InChI is InChI=1S/C17H11F5N2O6S/c1-30-10-3-2-7(4-9(10)24(26)27)6-31(28,29)11(17(23)25)5-8-12(18)14(20)16(22)15(21)13(8)19/h2-5H,6H2,1H3,(H2,23,25)/b11-5+.
What are the key properties of (E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide has a molecular weight of 466.34 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide is sourced from PubChem (CID 87630917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).