N-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C16H13Cl2F3N2O3S — CID 59021109

IUPACN-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESC/C(=N\OCc1ccccc1Cl)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H13Cl2F3N2O3S/c1-10(22-26-9-11-4-2-3-5-14(11)18)13-8-12(17)6-7-15(13)23-27(24,25)16(19,20)21/h2-8,23H,9H2,1H3/b22-10+
InChIKeyCMNICQSHUZLBPE-LSHDLFTRSA-N
MW441.26 g/mol
LogP5.20
Rot. Bonds6

About N-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 59021109) has the molecular formula C16H13Cl2F3N2O3S and a molecular weight of 441.26 g/mol. Its IUPAC name is N-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID59021109
Molecular FormulaC16H13Cl2F3N2O3S
Molecular Weight441.26 g/mol
Exact Mass440.00
IUPAC NameN-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESC/C(=N\OCc1ccccc1Cl)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H13Cl2F3N2O3S/c1-10(22-26-9-11-4-2-3-5-14(11)18)13-8-12(17)6-7-15(13)23-27(24,25)16(19,20)21/h2-8,23H,9H2,1H3/b22-10+
InChIKeyCMNICQSHUZLBPE-LSHDLFTRSA-N
XLogP5.20
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.26
LogP ≤ 55.20
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-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 59021109) is N-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide is C/C(=N\OCc1ccccc1Cl)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is CMNICQSHUZLBPE-LSHDLFTRSA-N. The full InChI is InChI=1S/C16H13Cl2F3N2O3S/c1-10(22-26-9-11-4-2-3-5-14(11)18)13-8-12(17)6-7-15(13)23-27(24,25)16(19,20)21/h2-8,23H,9H2,1H3/b22-10+.
What are the key properties of N-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 441.26 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 59021109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).