N-[(E,2R)-4-cyano-1-phenylbut-3-en-2-yl]-2-(trifluoromethoxy)benzenesulfonamide

C18H15F3N2O3S — CID 71269687

IUPACN-[(E,2R)-4-cyano-1-phenylbut-3-en-2-yl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESN#C/C=C/[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C18H15F3N2O3S/c19-18(20,21)26-16-10-4-5-11-17(16)27(24,25)23-15(9-6-12-22)13-14-7-2-1-3-8-14/h1-11,15,23H,13H2/b9-6+/t15-/m0/s1
InChIKeyQPNILFIGSINACR-PPYMECGQSA-N
MW396.39 g/mol
LogP3.55
Rot. Bonds7

About N-[(E,2R)-4-cyano-1-phenylbut-3-en-2-yl]-2-(trifluoromethoxy)benzenesulfonamide

N-[(E,2R)-4-cyano-1-phenylbut-3-en-2-yl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 71269687) has the molecular formula C18H15F3N2O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is N-[(E,2R)-4-cyano-1-phenylbut-3-en-2-yl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(E,2R)-4-cyano-1-phenylbut-3-en-2-yl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID71269687
Molecular FormulaC18H15F3N2O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC NameN-[(E,2R)-4-cyano-1-phenylbut-3-en-2-yl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESN#C/C=C/[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C18H15F3N2O3S/c19-18(20,21)26-16-10-4-5-11-17(16)27(24,25)23-15(9-6-12-22)13-14-7-2-1-3-8-14/h1-11,15,23H,13H2/b9-6+/t15-/m0/s1
InChIKeyQPNILFIGSINACR-PPYMECGQSA-N
XLogP3.55
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2R)-4-cyano-1-phenylbut-3-en-2-yl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(E,2R)-4-cyano-1-phenylbut-3-en-2-yl]-2-(trifluoromethoxy)benzenesulfonamide (CID 71269687) is N-[(E,2R)-4-cyano-1-phenylbut-3-en-2-yl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(E,2R)-4-cyano-1-phenylbut-3-en-2-yl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(E,2R)-4-cyano-1-phenylbut-3-en-2-yl]-2-(trifluoromethoxy)benzenesulfonamide is N#C/C=C/[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[(E,2R)-4-cyano-1-phenylbut-3-en-2-yl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is QPNILFIGSINACR-PPYMECGQSA-N. The full InChI is InChI=1S/C18H15F3N2O3S/c19-18(20,21)26-16-10-4-5-11-17(16)27(24,25)23-15(9-6-12-22)13-14-7-2-1-3-8-14/h1-11,15,23H,13H2/b9-6+/t15-/m0/s1.
What are the key properties of N-[(E,2R)-4-cyano-1-phenylbut-3-en-2-yl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[(E,2R)-4-cyano-1-phenylbut-3-en-2-yl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 396.39 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2R)-4-cyano-1-phenylbut-3-en-2-yl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 71269687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).