N-[2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide

C19H21F4N3O2S — CID 143554330

IUPACN-[2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESCCN(/N=C(\C)c1cc(C)ccc1N(C)S(=O)(=O)C(F)(F)F)c1ccccc1F
InChIInChI=1S/C19H21F4N3O2S/c1-5-26(18-9-7-6-8-16(18)20)24-14(3)15-12-13(2)10-11-17(15)25(4)29(27,28)19(21,22)23/h6-12H,5H2,1-4H3/b24-14+
InChIKeyPQXGPMSAGIUXCJ-ZVHZXABRSA-N
MW431.46 g/mol
LogP4.67
Rot. Bonds6

About N-[2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide

N-[2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide (PubChem CID 143554330) has the molecular formula C19H21F4N3O2S and a molecular weight of 431.46 g/mol. Its IUPAC name is N-[2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
PubChem CID143554330
Molecular FormulaC19H21F4N3O2S
Molecular Weight431.46 g/mol
Exact Mass431.13
IUPAC NameN-[2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESCCN(/N=C(\C)c1cc(C)ccc1N(C)S(=O)(=O)C(F)(F)F)c1ccccc1F
InChIInChI=1S/C19H21F4N3O2S/c1-5-26(18-9-7-6-8-16(18)20)24-14(3)15-12-13(2)10-11-17(15)25(4)29(27,28)19(21,22)23/h6-12H,5H2,1-4H3/b24-14+
InChIKeyPQXGPMSAGIUXCJ-ZVHZXABRSA-N
XLogP4.67
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
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-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide (CID 143554330) is N-[2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide is CCN(/N=C(\C)c1cc(C)ccc1N(C)S(=O)(=O)C(F)(F)F)c1ccccc1F.
What is the InChIKey of N-[2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The InChIKey is PQXGPMSAGIUXCJ-ZVHZXABRSA-N. The full InChI is InChI=1S/C19H21F4N3O2S/c1-5-26(18-9-7-6-8-16(18)20)24-14(3)15-12-13(2)10-11-17(15)25(4)29(27,28)19(21,22)23/h6-12H,5H2,1-4H3/b24-14+.
What are the key properties of N-[2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
N-[2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide has a molecular weight of 431.46 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 143554330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).