N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

C31H29FN4O6S — CID 43880767

IUPACN-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H29FN4O6S/c1-22-7-17-27(18-8-22)43(39,40)36(28-5-3-4-6-29(28)41-2)20-30(37)35-33-19-23-9-15-26(16-10-23)42-21-31(38)34-25-13-11-24(32)12-14-25/h3-19H,20-21H2,1-2H3,(H,34,38)(H,35,37)/b33-19+
InChIKeyJOKUSZVTWCUXNZ-HNSNBQBZSA-N
MW604.66 g/mol
LogP4.51
Rot. Bonds12

About N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 43880767) has the molecular formula C31H29FN4O6S and a molecular weight of 604.66 g/mol. Its IUPAC name is N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID43880767
Molecular FormulaC31H29FN4O6S
Molecular Weight604.66 g/mol
Exact Mass604.18
IUPAC NameN-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H29FN4O6S/c1-22-7-17-27(18-8-22)43(39,40)36(28-5-3-4-6-29(28)41-2)20-30(37)35-33-19-23-9-15-26(16-10-23)42-21-31(38)34-25-13-11-24(32)12-14-25/h3-19H,20-21H2,1-2H3,(H,34,38)(H,35,37)/b33-19+
InChIKeyJOKUSZVTWCUXNZ-HNSNBQBZSA-N
XLogP4.51
TPSA126.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.66
LogP ≤ 54.51
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

2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 3943872
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589725
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126033443
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126034996
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126032969
N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589804
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126122771
methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838392
methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5334257
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 92686425
2-(2-ethoxy-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126191537
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 124535353

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 43880767) is N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is JOKUSZVTWCUXNZ-HNSNBQBZSA-N. The full InChI is InChI=1S/C31H29FN4O6S/c1-22-7-17-27(18-8-22)43(39,40)36(28-5-3-4-6-29(28)41-2)20-30(37)35-33-19-23-9-15-26(16-10-23)42-21-31(38)34-25-13-11-24(32)12-14-25/h3-19H,20-21H2,1-2H3,(H,34,38)(H,35,37)/b33-19+.
What are the key properties of N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 604.66 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 43880767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).