N-benzyl-1,1,1-trifluoro-N-(3-phenylbut-2-enyl)methanesulfonamide

C18H18F3NO2S — CID 138550960

IUPACN-benzyl-1,1,1-trifluoro-N-(3-phenylbut-2-enyl)methanesulfonamide
SMILESCC(=CCN(Cc1ccccc1)S(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H18F3NO2S/c1-15(17-10-6-3-7-11-17)12-13-22(25(23,24)18(19,20)21)14-16-8-4-2-5-9-16/h2-12H,13-14H2,1H3
InChIKeyDGFXKJUSJYFWLR-UHFFFAOYSA-N
MW369.41 g/mol
LogP4.44
Rot. Bonds6

About N-benzyl-1,1,1-trifluoro-N-(3-phenylbut-2-enyl)methanesulfonamide

N-benzyl-1,1,1-trifluoro-N-(3-phenylbut-2-enyl)methanesulfonamide (PubChem CID 138550960) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is N-benzyl-1,1,1-trifluoro-N-(3-phenylbut-2-enyl)methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-1,1,1-trifluoro-N-(3-phenylbut-2-enyl)methanesulfonamide
PubChem CID138550960
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC NameN-benzyl-1,1,1-trifluoro-N-(3-phenylbut-2-enyl)methanesulfonamide
SMILESCC(=CCN(Cc1ccccc1)S(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H18F3NO2S/c1-15(17-10-6-3-7-11-17)12-13-22(25(23,24)18(19,20)21)14-16-8-4-2-5-9-16/h2-12H,13-14H2,1H3
InChIKeyDGFXKJUSJYFWLR-UHFFFAOYSA-N
XLogP4.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1,1,1-trifluoro-N-(3-phenylbut-2-enyl)methanesulfonamide?
The IUPAC name of N-benzyl-1,1,1-trifluoro-N-(3-phenylbut-2-enyl)methanesulfonamide (CID 138550960) is N-benzyl-1,1,1-trifluoro-N-(3-phenylbut-2-enyl)methanesulfonamide.
What is the SMILES notation for N-benzyl-1,1,1-trifluoro-N-(3-phenylbut-2-enyl)methanesulfonamide?
The canonical SMILES for N-benzyl-1,1,1-trifluoro-N-(3-phenylbut-2-enyl)methanesulfonamide is CC(=CCN(Cc1ccccc1)S(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of N-benzyl-1,1,1-trifluoro-N-(3-phenylbut-2-enyl)methanesulfonamide?
The InChIKey is DGFXKJUSJYFWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c1-15(17-10-6-3-7-11-17)12-13-22(25(23,24)18(19,20)21)14-16-8-4-2-5-9-16/h2-12H,13-14H2,1H3.
What are the key properties of N-benzyl-1,1,1-trifluoro-N-(3-phenylbut-2-enyl)methanesulfonamide?
N-benzyl-1,1,1-trifluoro-N-(3-phenylbut-2-enyl)methanesulfonamide has a molecular weight of 369.41 g/mol, XLogP of 4.44, 6 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-(3-phenylbut-2-enyl)methanesulfonamide is sourced from PubChem (CID 138550960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).