N-benzyl-1,1,1-trifluoro-N-[(E)-5-iodopent-4-enyl]methanesulfonamide

C13H15F3INO2S — CID 11177989

IUPACN-benzyl-1,1,1-trifluoro-N-[(E)-5-iodopent-4-enyl]methanesulfonamide
SMILESO=S(=O)(N(CCC/C=C/I)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3INO2S/c14-13(15,16)21(19,20)18(10-6-2-5-9-17)11-12-7-3-1-4-8-12/h1,3-5,7-9H,2,6,10-11H2/b9-5+
InChIKeyHEFJHLVNDMVVHU-WEVVVXLNSA-N
MW433.23 g/mol
LogP4.07
Rot. Bonds7

About N-benzyl-1,1,1-trifluoro-N-[(E)-5-iodopent-4-enyl]methanesulfonamide

N-benzyl-1,1,1-trifluoro-N-[(E)-5-iodopent-4-enyl]methanesulfonamide (PubChem CID 11177989) has the molecular formula C13H15F3INO2S and a molecular weight of 433.23 g/mol. Its IUPAC name is N-benzyl-1,1,1-trifluoro-N-[(E)-5-iodopent-4-enyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-1,1,1-trifluoro-N-[(E)-5-iodopent-4-enyl]methanesulfonamide
PubChem CID11177989
Molecular FormulaC13H15F3INO2S
Molecular Weight433.23 g/mol
Exact Mass432.98
IUPAC NameN-benzyl-1,1,1-trifluoro-N-[(E)-5-iodopent-4-enyl]methanesulfonamide
SMILESO=S(=O)(N(CCC/C=C/I)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3INO2S/c14-13(15,16)21(19,20)18(10-6-2-5-9-17)11-12-7-3-1-4-8-12/h1,3-5,7-9H,2,6,10-11H2/b9-5+
InChIKeyHEFJHLVNDMVVHU-WEVVVXLNSA-N
XLogP4.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.23
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1,1,1-trifluoro-N-[(E)-5-iodopent-4-enyl]methanesulfonamide?
The IUPAC name of N-benzyl-1,1,1-trifluoro-N-[(E)-5-iodopent-4-enyl]methanesulfonamide (CID 11177989) is N-benzyl-1,1,1-trifluoro-N-[(E)-5-iodopent-4-enyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-1,1,1-trifluoro-N-[(E)-5-iodopent-4-enyl]methanesulfonamide?
The canonical SMILES for N-benzyl-1,1,1-trifluoro-N-[(E)-5-iodopent-4-enyl]methanesulfonamide is O=S(=O)(N(CCC/C=C/I)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of N-benzyl-1,1,1-trifluoro-N-[(E)-5-iodopent-4-enyl]methanesulfonamide?
The InChIKey is HEFJHLVNDMVVHU-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H15F3INO2S/c14-13(15,16)21(19,20)18(10-6-2-5-9-17)11-12-7-3-1-4-8-12/h1,3-5,7-9H,2,6,10-11H2/b9-5+.
What are the key properties of N-benzyl-1,1,1-trifluoro-N-[(E)-5-iodopent-4-enyl]methanesulfonamide?
N-benzyl-1,1,1-trifluoro-N-[(E)-5-iodopent-4-enyl]methanesulfonamide has a molecular weight of 433.23 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1,1,1-trifluoro-N-[(E)-5-iodopent-4-enyl]methanesulfonamide is sourced from PubChem (CID 11177989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).