N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide

C25H25N3O7S — CID 126120508

IUPACN-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cccc3c2OCCO3)c2ccccc2)cc1OC
InChIInChI=1S/C25H25N3O7S/c1-32-21-12-11-20(15-23(21)33-2)36(30,31)28(19-8-4-3-5-9-19)17-24(29)27-26-16-18-7-6-10-22-25(18)35-14-13-34-22/h3-12,15-16H,13-14,17H2,1-2H3,(H,27,29)/b26-16-
InChIKeyDIKSYIZLPFJYNN-QQXSKIMKSA-N
MW511.56 g/mol
LogP2.82
Rot. Bonds9

About N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide

N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide (PubChem CID 126120508) has the molecular formula C25H25N3O7S and a molecular weight of 511.56 g/mol. Its IUPAC name is N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
PubChem CID126120508
Molecular FormulaC25H25N3O7S
Molecular Weight511.56 g/mol
Exact Mass511.14
IUPAC NameN-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cccc3c2OCCO3)c2ccccc2)cc1OC
InChIInChI=1S/C25H25N3O7S/c1-32-21-12-11-20(15-23(21)33-2)36(30,31)28(19-8-4-3-5-9-19)17-24(29)27-26-16-18-7-6-10-22-25(18)35-14-13-34-22/h3-12,15-16H,13-14,17H2,1-2H3,(H,27,29)/b26-16-
InChIKeyDIKSYIZLPFJYNN-QQXSKIMKSA-N
XLogP2.82
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
CID 94838076
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
CID 94838133
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 126132908
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide
CID 6871646
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 126146123
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
CID 43878679
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 126141676
N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126140931
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 126119445
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 27876509
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137043580
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126122712

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide (CID 126120508) is N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cccc3c2OCCO3)c2ccccc2)cc1OC.
What is the InChIKey of N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide?
The InChIKey is DIKSYIZLPFJYNN-QQXSKIMKSA-N. The full InChI is InChI=1S/C25H25N3O7S/c1-32-21-12-11-20(15-23(21)33-2)36(30,31)28(19-8-4-3-5-9-19)17-24(29)27-26-16-18-7-6-10-22-25(18)35-14-13-34-22/h3-12,15-16H,13-14,17H2,1-2H3,(H,27,29)/b26-16-.
What are the key properties of N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide?
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 511.56 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126120508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).