N-[2-[(E)-N-[(4-chlorophenyl)methoxy]-C-propan-2-ylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide

C19H20ClF3N2O3S — CID 143205653

IUPACN-[2-[(E)-N-[(4-chlorophenyl)methoxy]-C-propan-2-ylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1ccc(NS(=O)(=O)C(F)(F)F)c(/C(=N/OCc2ccc(Cl)cc2)C(C)C)c1
InChIInChI=1S/C19H20ClF3N2O3S/c1-12(2)18(24-28-11-14-5-7-15(20)8-6-14)16-10-13(3)4-9-17(16)25-29(26,27)19(21,22)23/h4-10,12,25H,11H2,1-3H3/b24-18+
InChIKeyOFQCVRZNADCINF-HKOYGPOVSA-N
MW448.89 g/mol
LogP5.49
Rot. Bonds7

About N-[2-[(E)-N-[(4-chlorophenyl)methoxy]-C-propan-2-ylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[(E)-N-[(4-chlorophenyl)methoxy]-C-propan-2-ylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 143205653) has the molecular formula C19H20ClF3N2O3S and a molecular weight of 448.89 g/mol. Its IUPAC name is N-[2-[(E)-N-[(4-chlorophenyl)methoxy]-C-propan-2-ylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(E)-N-[(4-chlorophenyl)methoxy]-C-propan-2-ylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID143205653
Molecular FormulaC19H20ClF3N2O3S
Molecular Weight448.89 g/mol
Exact Mass448.08
IUPAC NameN-[2-[(E)-N-[(4-chlorophenyl)methoxy]-C-propan-2-ylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1ccc(NS(=O)(=O)C(F)(F)F)c(/C(=N/OCc2ccc(Cl)cc2)C(C)C)c1
InChIInChI=1S/C19H20ClF3N2O3S/c1-12(2)18(24-28-11-14-5-7-15(20)8-6-14)16-10-13(3)4-9-17(16)25-29(26,27)19(21,22)23/h4-10,12,25H,11H2,1-3H3/b24-18+
InChIKeyOFQCVRZNADCINF-HKOYGPOVSA-N
XLogP5.49
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.89
LogP ≤ 55.49
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-N-[(4-chlorophenyl)methoxy]-C-propan-2-ylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[(E)-N-[(4-chlorophenyl)methoxy]-C-propan-2-ylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide (CID 143205653) is N-[2-[(E)-N-[(4-chlorophenyl)methoxy]-C-propan-2-ylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[(E)-N-[(4-chlorophenyl)methoxy]-C-propan-2-ylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[(E)-N-[(4-chlorophenyl)methoxy]-C-propan-2-ylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide is Cc1ccc(NS(=O)(=O)C(F)(F)F)c(/C(=N/OCc2ccc(Cl)cc2)C(C)C)c1.
What is the InChIKey of N-[2-[(E)-N-[(4-chlorophenyl)methoxy]-C-propan-2-ylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is OFQCVRZNADCINF-HKOYGPOVSA-N. The full InChI is InChI=1S/C19H20ClF3N2O3S/c1-12(2)18(24-28-11-14-5-7-15(20)8-6-14)16-10-13(3)4-9-17(16)25-29(26,27)19(21,22)23/h4-10,12,25H,11H2,1-3H3/b24-18+.
What are the key properties of N-[2-[(E)-N-[(4-chlorophenyl)methoxy]-C-propan-2-ylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[(E)-N-[(4-chlorophenyl)methoxy]-C-propan-2-ylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 448.89 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-N-[(4-chlorophenyl)methoxy]-C-propan-2-ylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 143205653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).