N-[(E,1R)-1-phenyl-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide

C22H26F3NO2S — CID 44592828

IUPACN-[(E,1R)-1-phenyl-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCC/C=C(\CCC)[C@@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C22H26F3NO2S/c1-3-5-10-17(9-4-2)21(18-11-7-6-8-12-18)26-29(27,28)20-15-13-19(14-16-20)22(23,24)25/h6-8,10-16,21,26H,3-5,9H2,1-2H3/b17-10+/t21-/m1/s1
InChIKeyUMLSDBMFYOPPOU-AKCCUMBPSA-N
MW425.52 g/mol
LogP6.25
Rot. Bonds9

About N-[(E,1R)-1-phenyl-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide

N-[(E,1R)-1-phenyl-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 44592828) has the molecular formula C22H26F3NO2S and a molecular weight of 425.52 g/mol. Its IUPAC name is N-[(E,1R)-1-phenyl-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(E,1R)-1-phenyl-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID44592828
Molecular FormulaC22H26F3NO2S
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC NameN-[(E,1R)-1-phenyl-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCC/C=C(\CCC)[C@@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C22H26F3NO2S/c1-3-5-10-17(9-4-2)21(18-11-7-6-8-12-18)26-29(27,28)20-15-13-19(14-16-20)22(23,24)25/h6-8,10-16,21,26H,3-5,9H2,1-2H3/b17-10+/t21-/m1/s1
InChIKeyUMLSDBMFYOPPOU-AKCCUMBPSA-N
XLogP6.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E,1R)-1-phenyl-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(E,1R)-1-phenyl-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide (CID 44592828) is N-[(E,1R)-1-phenyl-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(E,1R)-1-phenyl-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(E,1R)-1-phenyl-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide is CCC/C=C(\CCC)[C@@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of N-[(E,1R)-1-phenyl-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UMLSDBMFYOPPOU-AKCCUMBPSA-N. The full InChI is InChI=1S/C22H26F3NO2S/c1-3-5-10-17(9-4-2)21(18-11-7-6-8-12-18)26-29(27,28)20-15-13-19(14-16-20)22(23,24)25/h6-8,10-16,21,26H,3-5,9H2,1-2H3/b17-10+/t21-/m1/s1.
What are the key properties of N-[(E,1R)-1-phenyl-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[(E,1R)-1-phenyl-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 425.52 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,1R)-1-phenyl-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 44592828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).