N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide

C25H25ClIN3O5S — CID 126033373

IUPACN-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
SMILESCCOc1cc(/C=N\NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClIN3O5S/c1-3-34-24-14-19(6-13-23(24)35-17-18-4-7-20(26)8-5-18)15-28-29-25(31)16-30(36(2,32)33)22-11-9-21(27)10-12-22/h4-15H,3,16-17H2,1-2H3,(H,29,31)/b28-15-
InChIKeyFCWADSJDWTWQSN-MBTHVWNTSA-N
MW641.92 g/mol
LogP4.84
Rot. Bonds11

About N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide

N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide (PubChem CID 126033373) has the molecular formula C25H25ClIN3O5S and a molecular weight of 641.92 g/mol. Its IUPAC name is N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
PubChem CID126033373
Molecular FormulaC25H25ClIN3O5S
Molecular Weight641.92 g/mol
Exact Mass641.02
IUPAC NameN-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
SMILESCCOc1cc(/C=N\NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClIN3O5S/c1-3-34-24-14-19(6-13-23(24)35-17-18-4-7-20(26)8-5-18)15-28-29-25(31)16-30(36(2,32)33)22-11-9-21(27)10-12-22/h4-15H,3,16-17H2,1-2H3,(H,29,31)/b28-15-
InChIKeyFCWADSJDWTWQSN-MBTHVWNTSA-N
XLogP4.84
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.92
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6092433
N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126033715
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126192277
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 43876812
2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 92661124
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 3286053
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2856961
(2R)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 129439619
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126035694
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126119514
N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5135412
(2S)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126032720

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide (CID 126033373) is N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide is CCOc1cc(/C=N\NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The InChIKey is FCWADSJDWTWQSN-MBTHVWNTSA-N. The full InChI is InChI=1S/C25H25ClIN3O5S/c1-3-34-24-14-19(6-13-23(24)35-17-18-4-7-20(26)8-5-18)15-28-29-25(31)16-30(36(2,32)33)22-11-9-21(27)10-12-22/h4-15H,3,16-17H2,1-2H3,(H,29,31)/b28-15-.
What are the key properties of N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide has a molecular weight of 641.92 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 126033373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).