1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide

C23H21F3N2O4S — CID 143205609

IUPAC1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide
SMILESCOc1ccc(CO/N=C(\c2ccccc2)c2cc(C)ccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N2O4S/c1-16-8-13-21(28-33(29,30)23(24,25)26)20(14-16)22(18-6-4-3-5-7-18)27-32-15-17-9-11-19(31-2)12-10-17/h3-14,28H,15H2,1-2H3/b27-22+
InChIKeyYXWYZZTZHNFZIE-HPNDGRJYSA-N
MW478.49 g/mol
LogP5.23
Rot. Bonds8

About 1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide (PubChem CID 143205609) has the molecular formula C23H21F3N2O4S and a molecular weight of 478.49 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide
PubChem CID143205609
Molecular FormulaC23H21F3N2O4S
Molecular Weight478.49 g/mol
Exact Mass478.12
IUPAC Name1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide
SMILESCOc1ccc(CO/N=C(\c2ccccc2)c2cc(C)ccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N2O4S/c1-16-8-13-21(28-33(29,30)23(24,25)26)20(14-16)22(18-6-4-3-5-7-18)27-32-15-17-9-11-19(31-2)12-10-17/h3-14,28H,15H2,1-2H3/b27-22+
InChIKeyYXWYZZTZHNFZIE-HPNDGRJYSA-N
XLogP5.23
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(E)-N-[(4-cyanophenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205687
1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-phenyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
CID 143205484
N-[4-chloro-2-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91544664
ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide
CID 143205572
N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205639
N-[4-chloro-2-[(E)-C-ethyl-N-[[4-(1-methoxyethenyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205521
N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205663
1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
CID 143205486
N-[2-[(E)-C-ethyl-N-pentan-3-yloxycarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205475
N-[2-[(E)-C-ethyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205636
N-[(E)-1-[5-methyl-2-(trifluoromethylsulfonylamino)phenyl]ethylideneamino]-N-phenylacetamide
CID 143554368
N-[4-chloro-2-[C-propyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 90901797

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide (CID 143205609) is 1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide is COc1ccc(CO/N=C(\c2ccccc2)c2cc(C)ccc2NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide?
The InChIKey is YXWYZZTZHNFZIE-HPNDGRJYSA-N. The full InChI is InChI=1S/C23H21F3N2O4S/c1-16-8-13-21(28-33(29,30)23(24,25)26)20(14-16)22(18-6-4-3-5-7-18)27-32-15-17-9-11-19(31-2)12-10-17/h3-14,28H,15H2,1-2H3/b27-22+.
What are the key properties of 1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide has a molecular weight of 478.49 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[(E)-N-[(4-methoxyphenyl)methoxy]-C-phenylcarbonimidoyl]-4-methylphenyl]methanesulfonamide is sourced from PubChem (CID 143205609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).