N-benzyl-4-methyl-N-[(E)-6,6,6-trifluorohex-3-enyl]benzenesulfonamide

C20H22F3NO2S — CID 134838642

IUPACN-benzyl-4-methyl-N-[(E)-6,6,6-trifluorohex-3-enyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC/C=C/CC(F)(F)F)Cc2ccccc2)cc1
InChIInChI=1S/C20H22F3NO2S/c1-17-10-12-19(13-11-17)27(25,26)24(16-18-8-4-2-5-9-18)15-7-3-6-14-20(21,22)23/h2-6,8-13H,7,14-16H2,1H3/b6-3+
InChIKeyFTAGWTFHNVVNIB-ZZXKWVIFSA-N
MW397.46 g/mol
LogP5.08
Rot. Bonds8

About N-benzyl-4-methyl-N-[(E)-6,6,6-trifluorohex-3-enyl]benzenesulfonamide

N-benzyl-4-methyl-N-[(E)-6,6,6-trifluorohex-3-enyl]benzenesulfonamide (PubChem CID 134838642) has the molecular formula C20H22F3NO2S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-benzyl-4-methyl-N-[(E)-6,6,6-trifluorohex-3-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-methyl-N-[(E)-6,6,6-trifluorohex-3-enyl]benzenesulfonamide
PubChem CID134838642
Molecular FormulaC20H22F3NO2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC NameN-benzyl-4-methyl-N-[(E)-6,6,6-trifluorohex-3-enyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC/C=C/CC(F)(F)F)Cc2ccccc2)cc1
InChIInChI=1S/C20H22F3NO2S/c1-17-10-12-19(13-11-17)27(25,26)24(16-18-8-4-2-5-9-18)15-7-3-6-14-20(21,22)23/h2-6,8-13H,7,14-16H2,1H3/b6-3+
InChIKeyFTAGWTFHNVVNIB-ZZXKWVIFSA-N
XLogP5.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
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-benzyl-4-methyl-N-[(E)-6,6,6-trifluorohex-3-enyl]benzenesulfonamide?
The IUPAC name of N-benzyl-4-methyl-N-[(E)-6,6,6-trifluorohex-3-enyl]benzenesulfonamide (CID 134838642) is N-benzyl-4-methyl-N-[(E)-6,6,6-trifluorohex-3-enyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-methyl-N-[(E)-6,6,6-trifluorohex-3-enyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-4-methyl-N-[(E)-6,6,6-trifluorohex-3-enyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC/C=C/CC(F)(F)F)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-methyl-N-[(E)-6,6,6-trifluorohex-3-enyl]benzenesulfonamide?
The InChIKey is FTAGWTFHNVVNIB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H22F3NO2S/c1-17-10-12-19(13-11-17)27(25,26)24(16-18-8-4-2-5-9-18)15-7-3-6-14-20(21,22)23/h2-6,8-13H,7,14-16H2,1H3/b6-3+.
What are the key properties of N-benzyl-4-methyl-N-[(E)-6,6,6-trifluorohex-3-enyl]benzenesulfonamide?
N-benzyl-4-methyl-N-[(E)-6,6,6-trifluorohex-3-enyl]benzenesulfonamide has a molecular weight of 397.46 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-N-[(E)-6,6,6-trifluorohex-3-enyl]benzenesulfonamide is sourced from PubChem (CID 134838642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).