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

C25H25N3O5S — CID 94838076

IUPAC2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
SMILESCc1cc(C)cc(N(CC(=O)N/N=C\c2cccc3c2OCCO3)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H25N3O5S/c1-18-13-19(2)15-21(14-18)28(34(30,31)22-8-4-3-5-9-22)17-24(29)27-26-16-20-7-6-10-23-25(20)33-12-11-32-23/h3-10,13-16H,11-12,17H2,1-2H3,(H,27,29)/b26-16-
InChIKeyNZGFZLIAGMGTRT-QQXSKIMKSA-N
MW479.56 g/mol
LogP3.42
Rot. Bonds7

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

2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide (PubChem CID 94838076) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
PubChem CID94838076
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
SMILESCc1cc(C)cc(N(CC(=O)N/N=C\c2cccc3c2OCCO3)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H25N3O5S/c1-18-13-19(2)15-21(14-18)28(34(30,31)22-8-4-3-5-9-22)17-24(29)27-26-16-20-7-6-10-23-25(20)33-12-11-32-23/h3-10,13-16H,11-12,17H2,1-2H3,(H,27,29)/b26-16-
InChIKeyNZGFZLIAGMGTRT-QQXSKIMKSA-N
XLogP3.42
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
CID 94838133
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
CID 43878679
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126120508
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
CID 94838048
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 92661069
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126139493
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135515655
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059602
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 5082088
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 92644376
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
CID 98049528
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190993

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide (CID 94838076) is 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide is Cc1cc(C)cc(N(CC(=O)N/N=C\c2cccc3c2OCCO3)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide?
The InChIKey is NZGFZLIAGMGTRT-QQXSKIMKSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-18-13-19(2)15-21(14-18)28(34(30,31)22-8-4-3-5-9-22)17-24(29)27-26-16-20-7-6-10-23-25(20)33-12-11-32-23/h3-10,13-16H,11-12,17H2,1-2H3,(H,27,29)/b26-16-.
What are the key properties of 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide has a molecular weight of 479.56 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide is sourced from PubChem (CID 94838076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).