1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide

C16H14F4N2O3S — CID 11675490

IUPAC1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide
SMILESC/C(=N\OCc1ccccc1F)c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H14F4N2O3S/c1-11(21-25-10-12-6-2-4-8-14(12)17)13-7-3-5-9-15(13)22-26(23,24)16(18,19)20/h2-9,22H,10H2,1H3/b21-11+
InChIKeyKCCTVKBCOSFYCK-SRZZPIQSSA-N
MW390.36 g/mol
LogP4.03
Rot. Bonds6

About 1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide (PubChem CID 11675490) has the molecular formula C16H14F4N2O3S and a molecular weight of 390.36 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide
PubChem CID11675490
Molecular FormulaC16H14F4N2O3S
Molecular Weight390.36 g/mol
Exact Mass390.07
IUPAC Name1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide
SMILESC/C(=N\OCc1ccccc1F)c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H14F4N2O3S/c1-11(21-25-10-12-6-2-4-8-14(12)17)13-7-3-5-9-15(13)22-26(23,24)16(18,19)20/h2-9,22H,10H2,1H3/b21-11+
InChIKeyKCCTVKBCOSFYCK-SRZZPIQSSA-N
XLogP4.03
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021109
ethane;1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methanesulfonamide
CID 143205572
N-[4-chloro-2-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91544664
N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205639
N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide
CID 25096132
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
N-[2-[(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205663
N-[2-[(E)-N-(N-ethylanilino)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 143554468
N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021094
N-[4-chloro-2-[C-methyl-N-(2-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91563126
N,N-dimethyl-2-[2-(trifluoromethylsulfonylamino)phenyl]acetamide
CID 12833907
1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
CID 143205486

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide (CID 11675490) is 1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide is C/C(=N\OCc1ccccc1F)c1ccccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide?
The InChIKey is KCCTVKBCOSFYCK-SRZZPIQSSA-N. The full InChI is InChI=1S/C16H14F4N2O3S/c1-11(21-25-10-12-6-2-4-8-14(12)17)13-7-3-5-9-15(13)22-26(23,24)16(18,19)20/h2-9,22H,10H2,1H3/b21-11+.
What are the key properties of 1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide has a molecular weight of 390.36 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 11675490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).