N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(difluoromethylsulfonyl)-4-(4-methoxyanilino)benzamide

C23H19F4N3O5S — CID 6882597

IUPACN-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(difluoromethylsulfonyl)-4-(4-methoxyanilino)benzamide
SMILESCOc1ccc(Nc2ccc(C(=O)N/N=C/c3ccccc3OC(F)F)cc2S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C23H19F4N3O5S/c1-34-17-9-7-16(8-10-17)29-18-11-6-14(12-20(18)36(32,33)23(26)27)21(31)30-28-13-15-4-2-3-5-19(15)35-22(24)25/h2-13,22-23,29H,1H3,(H,30,31)/b28-13+
InChIKeyYPLIPOAALPXZKT-XODNFHPESA-N
MW525.48 g/mol
LogP4.80
Rot. Bonds10

About N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(difluoromethylsulfonyl)-4-(4-methoxyanilino)benzamide

N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(difluoromethylsulfonyl)-4-(4-methoxyanilino)benzamide (PubChem CID 6882597) has the molecular formula C23H19F4N3O5S and a molecular weight of 525.48 g/mol. Its IUPAC name is N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(difluoromethylsulfonyl)-4-(4-methoxyanilino)benzamide.

Molecular Properties

Compound NameN-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(difluoromethylsulfonyl)-4-(4-methoxyanilino)benzamide
PubChem CID6882597
Molecular FormulaC23H19F4N3O5S
Molecular Weight525.48 g/mol
Exact Mass525.10
IUPAC NameN-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(difluoromethylsulfonyl)-4-(4-methoxyanilino)benzamide
SMILESCOc1ccc(Nc2ccc(C(=O)N/N=C/c3ccccc3OC(F)F)cc2S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C23H19F4N3O5S/c1-34-17-9-7-16(8-10-17)29-18-11-6-14(12-20(18)36(32,33)23(26)27)21(31)30-28-13-15-4-2-3-5-19(15)35-22(24)25/h2-13,22-23,29H,1H3,(H,30,31)/b28-13+
InChIKeyYPLIPOAALPXZKT-XODNFHPESA-N
XLogP4.80
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.48
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(dimethylsulfamoyl)benzamide
CID 9359895
4-chloro-N-[[2-(difluoromethoxy)phenyl]methylideneamino]benzamide
CID 2691883
N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215609
4-methoxy-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6302836
N-[(2-hydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 584655
N-[[2-(difluoromethoxy)phenyl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 2594194
N-[(E)-(2-methoxyphenyl)methylideneamino]-3-(1,1,2,2-tetrafluoroethoxy)benzamide
CID 6874644
3,5-dimethoxy-N-[(Z)-(2-methoxyphenyl)methylideneamino]benzamide
CID 5427560
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-methoxybenzamide
CID 5404314
N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 9231738
4-fluoro-N-[(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 841414
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 6026549

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(difluoromethylsulfonyl)-4-(4-methoxyanilino)benzamide?
The IUPAC name of N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(difluoromethylsulfonyl)-4-(4-methoxyanilino)benzamide (CID 6882597) is N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(difluoromethylsulfonyl)-4-(4-methoxyanilino)benzamide.
What is the SMILES notation for N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(difluoromethylsulfonyl)-4-(4-methoxyanilino)benzamide?
The canonical SMILES for N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(difluoromethylsulfonyl)-4-(4-methoxyanilino)benzamide is COc1ccc(Nc2ccc(C(=O)N/N=C/c3ccccc3OC(F)F)cc2S(=O)(=O)C(F)F)cc1.
What is the InChIKey of N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(difluoromethylsulfonyl)-4-(4-methoxyanilino)benzamide?
The InChIKey is YPLIPOAALPXZKT-XODNFHPESA-N. The full InChI is InChI=1S/C23H19F4N3O5S/c1-34-17-9-7-16(8-10-17)29-18-11-6-14(12-20(18)36(32,33)23(26)27)21(31)30-28-13-15-4-2-3-5-19(15)35-22(24)25/h2-13,22-23,29H,1H3,(H,30,31)/b28-13+.
What are the key properties of N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(difluoromethylsulfonyl)-4-(4-methoxyanilino)benzamide?
N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(difluoromethylsulfonyl)-4-(4-methoxyanilino)benzamide has a molecular weight of 525.48 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(difluoromethylsulfonyl)-4-(4-methoxyanilino)benzamide is sourced from PubChem (CID 6882597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).