1,1,1-trifluoro-N-phenyl-N-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)prop-1-enyl]methanesulfonamide

C17H13F6NO3S — CID 164682247

IUPAC1,1,1-trifluoro-N-phenyl-N-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)prop-1-enyl]methanesulfonamide
SMILESCOc1ccc(/C(=C\C(F)(F)F)N(c2ccccc2)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H13F6NO3S/c1-27-14-9-7-12(8-10-14)15(11-16(18,19)20)24(13-5-3-2-4-6-13)28(25,26)17(21,22)23/h2-11H,1H3/b15-11+
InChIKeyUMYVYTJQWCSKGL-RVDMUPIBSA-N
MW425.35 g/mol
LogP4.95
Rot. Bonds5

About 1,1,1-trifluoro-N-phenyl-N-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)prop-1-enyl]methanesulfonamide

1,1,1-trifluoro-N-phenyl-N-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)prop-1-enyl]methanesulfonamide (PubChem CID 164682247) has the molecular formula C17H13F6NO3S and a molecular weight of 425.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-phenyl-N-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)prop-1-enyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-phenyl-N-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)prop-1-enyl]methanesulfonamide
PubChem CID164682247
Molecular FormulaC17H13F6NO3S
Molecular Weight425.35 g/mol
Exact Mass425.05
IUPAC Name1,1,1-trifluoro-N-phenyl-N-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)prop-1-enyl]methanesulfonamide
SMILESCOc1ccc(/C(=C\C(F)(F)F)N(c2ccccc2)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H13F6NO3S/c1-27-14-9-7-12(8-10-14)15(11-16(18,19)20)24(13-5-3-2-4-6-13)28(25,26)17(21,22)23/h2-11H,1H3/b15-11+
InChIKeyUMYVYTJQWCSKGL-RVDMUPIBSA-N
XLogP4.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,4,5-Tetrafluoro-6-[(4-methoxyphenyl)methylamino]benzenesulfonamide
CID 127047878
4-methoxy-N-phenylbenzenecarbothioamide
CID 822056
N-[4-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]methanesulfonamide
CID 44331453
(E)-4-methoxystyryl-N-4-fluorophenyl Sulfonamide
CID 9857738
4-Methoxy-N-methylthiobenzanilide
CID 292696
N-[4-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 11026317
N-(difluoromethyl)-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 800984
1,1,1-Trifluoro-3-((3-fluorophenyl)(4-(trifluoromethoxy)benzyl)amino)propan-2-ol
CID 10763332
N-[(2-fluorophenyl)methyl]-N-(3-methoxyphenyl)methanesulfonamide
CID 24719659
N-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 46022295
N-[(2,4-difluorophenyl)methyl]-N-(4-methoxyphenyl)methanesulfonamide
CID 71956485
N-(4-Methoxybenzyl)-N-methylaniline
CID 13203874

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-phenyl-N-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)prop-1-enyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-phenyl-N-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)prop-1-enyl]methanesulfonamide (CID 164682247) is 1,1,1-trifluoro-N-phenyl-N-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)prop-1-enyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-phenyl-N-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)prop-1-enyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-phenyl-N-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)prop-1-enyl]methanesulfonamide is COc1ccc(/C(=C\C(F)(F)F)N(c2ccccc2)S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-phenyl-N-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)prop-1-enyl]methanesulfonamide?
The InChIKey is UMYVYTJQWCSKGL-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H13F6NO3S/c1-27-14-9-7-12(8-10-14)15(11-16(18,19)20)24(13-5-3-2-4-6-13)28(25,26)17(21,22)23/h2-11H,1H3/b15-11+.
What are the key properties of 1,1,1-trifluoro-N-phenyl-N-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)prop-1-enyl]methanesulfonamide?
1,1,1-trifluoro-N-phenyl-N-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)prop-1-enyl]methanesulfonamide has a molecular weight of 425.35 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-phenyl-N-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)prop-1-enyl]methanesulfonamide is sourced from PubChem (CID 164682247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).