4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide

C25H26IN3O3S — CID 43878752

IUPAC4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1)c1cccc(I)c1
InChIInChI=1S/C25H26IN3O3S/c1-17-8-13-24(14-18(17)2)29(33(4,31)32)16-20-9-11-21(12-10-20)25(30)28-27-19(3)22-6-5-7-23(26)15-22/h5-15H,16H2,1-4H3,(H,28,30)/b27-19+
InChIKeyKTHOYBPKNAUHML-ZXVVBBHZSA-N
MW575.47 g/mol
LogP5.03
Rot. Bonds7

About 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide

4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide (PubChem CID 43878752) has the molecular formula C25H26IN3O3S and a molecular weight of 575.47 g/mol. Its IUPAC name is 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide
PubChem CID43878752
Molecular FormulaC25H26IN3O3S
Molecular Weight575.47 g/mol
Exact Mass575.07
IUPAC Name4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1)c1cccc(I)c1
InChIInChI=1S/C25H26IN3O3S/c1-17-8-13-24(14-18(17)2)29(33(4,31)32)16-20-9-11-21(12-10-20)25(30)28-27-19(3)22-6-5-7-23(26)15-22/h5-15H,16H2,1-4H3,(H,28,30)/b27-19+
InChIKeyKTHOYBPKNAUHML-ZXVVBBHZSA-N
XLogP5.03
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 28588338
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 28588318
N-[(Z)-1-(4-methylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126031320
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(4-phenylbutan-2-ylideneamino)benzamide
CID 3828945
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
CID 28588326
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide
CID 126030461
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2,5-dimethylphenyl)benzamide
CID 2884397
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 43878763
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 28588330
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126032247
N-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1279970
N-(2,6-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 2206398

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide?
The IUPAC name of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide (CID 43878752) is 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide.
What is the SMILES notation for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide?
The canonical SMILES for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1)c1cccc(I)c1.
What is the InChIKey of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide?
The InChIKey is KTHOYBPKNAUHML-ZXVVBBHZSA-N. The full InChI is InChI=1S/C25H26IN3O3S/c1-17-8-13-24(14-18(17)2)29(33(4,31)32)16-20-9-11-21(12-10-20)25(30)28-27-19(3)22-6-5-7-23(26)15-22/h5-15H,16H2,1-4H3,(H,28,30)/b27-19+.
What are the key properties of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide?
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide has a molecular weight of 575.47 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide is sourced from PubChem (CID 43878752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).