1,1,1-trifluoro-N-[2-methoxy-6-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide

C11H13F3N2O4S — CID 25095872

IUPAC1,1,1-trifluoro-N-[2-methoxy-6-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide
SMILESCO/N=C(\C)c1cccc(OC)c1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O4S/c1-7(15-20-3)8-5-4-6-9(19-2)10(8)16-21(17,18)11(12,13)14/h4-6,16H,1-3H3/b15-7+
InChIKeyUDTBFPRAQONRCI-VIZOYTHASA-N
MW326.30 g/mol
LogP2.33
Rot. Bonds5

About 1,1,1-trifluoro-N-[2-methoxy-6-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-methoxy-6-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide (PubChem CID 25095872) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-methoxy-6-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-methoxy-6-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide
PubChem CID25095872
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Name1,1,1-trifluoro-N-[2-methoxy-6-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide
SMILESCO/N=C(\C)c1cccc(OC)c1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O4S/c1-7(15-20-3)8-5-4-6-9(19-2)10(8)16-21(17,18)11(12,13)14/h4-6,16H,1-3H3/b15-7+
InChIKeyUDTBFPRAQONRCI-VIZOYTHASA-N
XLogP2.33
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.33
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-ethoxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021094
N-[2-[(E)-N-butan-2-yloxy-C-methylcarbonimidoyl]-6-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 25096386
(E)-1-(2-chloro-6-methoxyphenyl)-N-methoxyethanimine
CID 135075756
2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid
CID 11250505
(E)-N-ethoxy-1-[3-methoxy-2-(trifluoromethyl)phenyl]ethanimine
CID 88957293
(Z)-1-(2-fluorophenyl)-N-methoxyethanimine
CID 18416418
N-[4-chloro-2-[C-methyl-N-(2-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91563126
1-[2-(chloroamino)-3-methoxyphenyl]ethanone
CID 174727261
N-(2-acetyl-6-methoxyphenyl)acetamide
CID 117295660
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 135069268
1,1,1-trifluoro-N-[2-[(E)-N-[(2-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methanesulfonamide
CID 11675490
N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide
CID 25096132

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-methoxy-6-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-methoxy-6-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide (CID 25095872) is 1,1,1-trifluoro-N-[2-methoxy-6-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-methoxy-6-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-methoxy-6-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide is CO/N=C(\C)c1cccc(OC)c1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-methoxy-6-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide?
The InChIKey is UDTBFPRAQONRCI-VIZOYTHASA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-7(15-20-3)8-5-4-6-9(19-2)10(8)16-21(17,18)11(12,13)14/h4-6,16H,1-3H3/b15-7+.
What are the key properties of 1,1,1-trifluoro-N-[2-methoxy-6-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-methoxy-6-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide has a molecular weight of 326.30 g/mol, XLogP of 2.33, 5 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-methoxy-6-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 25095872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).