(NE)-4-methyl-N-[(2R)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropylidene]benzenesulfonamide

C23H20F3NO3S — CID 53308871

IUPAC(NE)-4-methyl-N-[(2R)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C/[C@](OCc2ccccc2)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C23H20F3NO3S/c1-18-12-14-21(15-13-18)31(28,29)27-17-22(23(24,25)26,20-10-6-3-7-11-20)30-16-19-8-4-2-5-9-19/h2-15,17H,16H2,1H3/b27-17+/t22-/m0/s1
InChIKeyMJOYVQSOUKXKAW-XDQFAZSOSA-N
MW447.48 g/mol
LogP5.43
Rot. Bonds7

About (NE)-4-methyl-N-[(2R)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropylidene]benzenesulfonamide

(NE)-4-methyl-N-[(2R)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropylidene]benzenesulfonamide (PubChem CID 53308871) has the molecular formula C23H20F3NO3S and a molecular weight of 447.48 g/mol. Its IUPAC name is (NE)-4-methyl-N-[(2R)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-methyl-N-[(2R)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropylidene]benzenesulfonamide
PubChem CID53308871
Molecular FormulaC23H20F3NO3S
Molecular Weight447.48 g/mol
Exact Mass447.11
IUPAC Name(NE)-4-methyl-N-[(2R)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C/[C@](OCc2ccccc2)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C23H20F3NO3S/c1-18-12-14-21(15-13-18)31(28,29)27-17-22(23(24,25)26,20-10-6-3-7-11-20)30-16-19-8-4-2-5-9-19/h2-15,17H,16H2,1H3/b27-17+/t22-/m0/s1
InChIKeyMJOYVQSOUKXKAW-XDQFAZSOSA-N
XLogP5.43
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-4-methyl-N-[(2R)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropylidene]benzenesulfonamide?
The IUPAC name of (NE)-4-methyl-N-[(2R)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropylidene]benzenesulfonamide (CID 53308871) is (NE)-4-methyl-N-[(2R)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-4-methyl-N-[(2R)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropylidene]benzenesulfonamide?
The canonical SMILES for (NE)-4-methyl-N-[(2R)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C/[C@](OCc2ccccc2)(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (NE)-4-methyl-N-[(2R)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropylidene]benzenesulfonamide?
The InChIKey is MJOYVQSOUKXKAW-XDQFAZSOSA-N. The full InChI is InChI=1S/C23H20F3NO3S/c1-18-12-14-21(15-13-18)31(28,29)27-17-22(23(24,25)26,20-10-6-3-7-11-20)30-16-19-8-4-2-5-9-19/h2-15,17H,16H2,1H3/b27-17+/t22-/m0/s1.
What are the key properties of (NE)-4-methyl-N-[(2R)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropylidene]benzenesulfonamide?
(NE)-4-methyl-N-[(2R)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropylidene]benzenesulfonamide has a molecular weight of 447.48 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-methyl-N-[(2R)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropylidene]benzenesulfonamide is sourced from PubChem (CID 53308871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).