N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide

C24H23F2N3O4S — CID 6901217

IUPACN-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N/N=C/c3ccc(OC(F)F)cc3)cc2)cc1
InChIInChI=1S/C24H23F2N3O4S/c1-17-3-13-22(14-4-17)34(31,32)29(2)16-19-5-9-20(10-6-19)23(30)28-27-15-18-7-11-21(12-8-18)33-24(25)26/h3-15,24H,16H2,1-2H3,(H,28,30)/b27-15+
InChIKeyGQBOURKCBYHDCS-JFLMPSFJSA-N
MW487.53 g/mol
LogP4.18
Rot. Bonds9

About N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide

N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide (PubChem CID 6901217) has the molecular formula C24H23F2N3O4S and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
PubChem CID6901217
Molecular FormulaC24H23F2N3O4S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC NameN-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N/N=C/c3ccc(OC(F)F)cc3)cc2)cc1
InChIInChI=1S/C24H23F2N3O4S/c1-17-3-13-22(14-4-17)34(31,32)29(2)16-19-5-9-20(10-6-19)23(30)28-27-15-18-7-11-21(12-8-18)33-24(25)26/h3-15,24H,16H2,1-2H3,(H,28,30)/b27-15+
InChIKeyGQBOURKCBYHDCS-JFLMPSFJSA-N
XLogP4.18
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
The IUPAC name of N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide (CID 6901217) is N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide.
What is the SMILES notation for N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
The canonical SMILES for N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide is Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N/N=C/c3ccc(OC(F)F)cc3)cc2)cc1.
What is the InChIKey of N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
The InChIKey is GQBOURKCBYHDCS-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H23F2N3O4S/c1-17-3-13-22(14-4-17)34(31,32)29(2)16-19-5-9-20(10-6-19)23(30)28-27-15-18-7-11-21(12-8-18)33-24(25)26/h3-15,24H,16H2,1-2H3,(H,28,30)/b27-15+.
What are the key properties of N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide has a molecular weight of 487.53 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide is sourced from PubChem (CID 6901217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).