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

C28H30F3NO2S — CID 44592826

IUPACN-[(E,1R)-1-(4-phenylphenyl)-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCC/C=C(\CCC)[C@@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H30F3NO2S/c1-3-5-10-23(9-4-2)27(24-15-13-22(14-16-24)21-11-7-6-8-12-21)32-35(33,34)26-19-17-25(18-20-26)28(29,30)31/h6-8,10-20,27,32H,3-5,9H2,1-2H3/b23-10+/t27-/m1/s1
InChIKeyQWJMXURFUSFTNV-AGKRTQFKSA-N
MW501.61 g/mol
LogP7.92
Rot. Bonds10

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

N-[(E,1R)-1-(4-phenylphenyl)-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 44592826) has the molecular formula C28H30F3NO2S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[(E,1R)-1-(4-phenylphenyl)-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(E,1R)-1-(4-phenylphenyl)-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID44592826
Molecular FormulaC28H30F3NO2S
Molecular Weight501.61 g/mol
Exact Mass501.19
IUPAC NameN-[(E,1R)-1-(4-phenylphenyl)-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCC/C=C(\CCC)[C@@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H30F3NO2S/c1-3-5-10-23(9-4-2)27(24-15-13-22(14-16-24)21-11-7-6-8-12-21)32-35(33,34)26-19-17-25(18-20-26)28(29,30)31/h6-8,10-20,27,32H,3-5,9H2,1-2H3/b23-10+/t27-/m1/s1
InChIKeyQWJMXURFUSFTNV-AGKRTQFKSA-N
XLogP7.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 57.92
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-(4-phenylphenyl)-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(E,1R)-1-(4-phenylphenyl)-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide (CID 44592826) is N-[(E,1R)-1-(4-phenylphenyl)-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(E,1R)-1-(4-phenylphenyl)-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(E,1R)-1-(4-phenylphenyl)-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide is CCC/C=C(\CCC)[C@@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(E,1R)-1-(4-phenylphenyl)-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QWJMXURFUSFTNV-AGKRTQFKSA-N. The full InChI is InChI=1S/C28H30F3NO2S/c1-3-5-10-23(9-4-2)27(24-15-13-22(14-16-24)21-11-7-6-8-12-21)32-35(33,34)26-19-17-25(18-20-26)28(29,30)31/h6-8,10-20,27,32H,3-5,9H2,1-2H3/b23-10+/t27-/m1/s1.
What are the key properties of N-[(E,1R)-1-(4-phenylphenyl)-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[(E,1R)-1-(4-phenylphenyl)-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 501.61 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,1R)-1-(4-phenylphenyl)-2-propylhex-2-enyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 44592826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).