N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

C25H25N3O6S — CID 28588923

IUPACN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)N/N=C\c2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25N3O6S/c1-3-32-21-9-7-20(8-10-21)28(35(30,31)22-11-4-18(2)5-12-22)16-25(29)27-26-15-19-6-13-23-24(14-19)34-17-33-23/h4-15H,3,16-17H2,1-2H3,(H,27,29)/b26-15-
InChIKeyPYGZPEJGCOXFQB-YSMPRRRNSA-N
MW495.56 g/mol
LogP3.47
Rot. Bonds9

About N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 28588923) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID28588923
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)N/N=C\c2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25N3O6S/c1-3-32-21-9-7-20(8-10-21)28(35(30,31)22-11-4-18(2)5-12-22)16-25(29)27-26-15-19-6-13-23-24(14-19)34-17-33-23/h4-15H,3,16-17H2,1-2H3,(H,27,29)/b26-15-
InChIKeyPYGZPEJGCOXFQB-YSMPRRRNSA-N
XLogP3.47
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
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-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 43879471
N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43879484
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 124544479
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 2253877
N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 126189913
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 28588927
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 136504663
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
CID 126134639
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(2,3,4-trimethylphenyl)methylideneamino]acetamide
CID 6871705
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 5073136
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 137107868
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135951666

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 28588923) is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is CCOc1ccc(N(CC(=O)N/N=C\c2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is PYGZPEJGCOXFQB-YSMPRRRNSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-3-32-21-9-7-20(8-10-21)28(35(30,31)22-11-4-18(2)5-12-22)16-25(29)27-26-15-19-6-13-23-24(14-19)34-17-33-23/h4-15H,3,16-17H2,1-2H3,(H,27,29)/b26-15-.
What are the key properties of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 495.56 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 28588923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).