2-[(E)-3-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-5-fluorobenzenesulfonamide

C18H15F4NO5S — CID 170605173

IUPAC2-[(E)-3-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-5-fluorobenzenesulfonamide
SMILESCOc1cc(C(=O)/C=C/c2ccc(F)cc2S(N)(=O)=O)cc(C(F)(F)F)c1OC
InChIInChI=1S/C18H15F4NO5S/c1-27-15-8-11(7-13(17(15)28-2)18(20,21)22)14(24)6-4-10-3-5-12(19)9-16(10)29(23,25)26/h3-9H,1-2H3,(H2,23,25,26)/b6-4+
InChIKeyYTUCCKQBWXGQPM-GQCTYLIASA-N
MW433.38 g/mol
LogP3.41
Rot. Bonds6

About 2-[(E)-3-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-5-fluorobenzenesulfonamide

2-[(E)-3-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-5-fluorobenzenesulfonamide (PubChem CID 170605173) has the molecular formula C18H15F4NO5S and a molecular weight of 433.38 g/mol. Its IUPAC name is 2-[(E)-3-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-[(E)-3-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-5-fluorobenzenesulfonamide
PubChem CID170605173
Molecular FormulaC18H15F4NO5S
Molecular Weight433.38 g/mol
Exact Mass433.06
IUPAC Name2-[(E)-3-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-5-fluorobenzenesulfonamide
SMILESCOc1cc(C(=O)/C=C/c2ccc(F)cc2S(N)(=O)=O)cc(C(F)(F)F)c1OC
InChIInChI=1S/C18H15F4NO5S/c1-27-15-8-11(7-13(17(15)28-2)18(20,21)22)14(24)6-4-10-3-5-12(19)9-16(10)29(23,25)26/h3-9H,1-2H3,(H2,23,25,26)/b6-4+
InChIKeyYTUCCKQBWXGQPM-GQCTYLIASA-N
XLogP3.41
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-5-fluorobenzenesulfonamide?
The IUPAC name of 2-[(E)-3-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-5-fluorobenzenesulfonamide (CID 170605173) is 2-[(E)-3-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-5-fluorobenzenesulfonamide.
What is the SMILES notation for 2-[(E)-3-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-5-fluorobenzenesulfonamide?
The canonical SMILES for 2-[(E)-3-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-5-fluorobenzenesulfonamide is COc1cc(C(=O)/C=C/c2ccc(F)cc2S(N)(=O)=O)cc(C(F)(F)F)c1OC.
What is the InChIKey of 2-[(E)-3-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-5-fluorobenzenesulfonamide?
The InChIKey is YTUCCKQBWXGQPM-GQCTYLIASA-N. The full InChI is InChI=1S/C18H15F4NO5S/c1-27-15-8-11(7-13(17(15)28-2)18(20,21)22)14(24)6-4-10-3-5-12(19)9-16(10)29(23,25)26/h3-9H,1-2H3,(H2,23,25,26)/b6-4+.
What are the key properties of 2-[(E)-3-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-5-fluorobenzenesulfonamide?
2-[(E)-3-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-5-fluorobenzenesulfonamide has a molecular weight of 433.38 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-5-fluorobenzenesulfonamide is sourced from PubChem (CID 170605173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).