5-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-2-methoxybenzenesulfonamide

C17H13F4NO4S — CID 172643777

IUPAC5-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(C(=O)/C=C/c2cc(F)cc(C(F)(F)F)c2)cc1S(N)(=O)=O
InChIInChI=1S/C17H13F4NO4S/c1-26-15-5-3-11(8-16(15)27(22,24)25)14(23)4-2-10-6-12(17(19,20)21)9-13(18)7-10/h2-9H,1H3,(H2,22,24,25)/b4-2+
InChIKeyVNALGLKTHPQNFW-DUXPYHPUSA-N
MW403.35 g/mol
LogP3.40
Rot. Bonds5

About 5-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-2-methoxybenzenesulfonamide

5-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-2-methoxybenzenesulfonamide (PubChem CID 172643777) has the molecular formula C17H13F4NO4S and a molecular weight of 403.35 g/mol. Its IUPAC name is 5-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-2-methoxybenzenesulfonamide
PubChem CID172643777
Molecular FormulaC17H13F4NO4S
Molecular Weight403.35 g/mol
Exact Mass403.05
IUPAC Name5-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(C(=O)/C=C/c2cc(F)cc(C(F)(F)F)c2)cc1S(N)(=O)=O
InChIInChI=1S/C17H13F4NO4S/c1-26-15-5-3-11(8-16(15)27(22,24)25)14(23)4-2-10-6-12(17(19,20)21)9-13(18)7-10/h2-9H,1H3,(H2,22,24,25)/b4-2+
InChIKeyVNALGLKTHPQNFW-DUXPYHPUSA-N
XLogP3.40
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-2-methoxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methoxy-4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75923438
(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 17391114
2-[(E)-3-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-5-fluorobenzenesulfonamide
CID 170605173
(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 146008765
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643894
(E)-1-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515639
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24895134
(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772
(E)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8856159
(E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
CID 48923127
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643888

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-2-methoxybenzenesulfonamide (CID 172643777) is 5-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-2-methoxybenzenesulfonamide is COc1ccc(C(=O)/C=C/c2cc(F)cc(C(F)(F)F)c2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-2-methoxybenzenesulfonamide?
The InChIKey is VNALGLKTHPQNFW-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H13F4NO4S/c1-26-15-5-3-11(8-16(15)27(22,24)25)14(23)4-2-10-6-12(17(19,20)21)9-13(18)7-10/h2-9H,1H3,(H2,22,24,25)/b4-2+.
What are the key properties of 5-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-2-methoxybenzenesulfonamide?
5-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-2-methoxybenzenesulfonamide has a molecular weight of 403.35 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 172643777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).