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

C23H20ClN3O5S — CID 94838133

IUPAC2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
SMILESO=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N/N=C\c1cccc2c1OCCO2
InChIInChI=1S/C23H20ClN3O5S/c24-18-9-11-19(12-10-18)27(33(29,30)20-6-2-1-3-7-20)16-22(28)26-25-15-17-5-4-8-21-23(17)32-14-13-31-21/h1-12,15H,13-14,16H2,(H,26,28)/b25-15-
InChIKeyFVQGJXWQIDSTCX-MYYYXRDXSA-N
MW485.95 g/mol
LogP3.46
Rot. Bonds7

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

2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide (PubChem CID 94838133) has the molecular formula C23H20ClN3O5S and a molecular weight of 485.95 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
PubChem CID94838133
Molecular FormulaC23H20ClN3O5S
Molecular Weight485.95 g/mol
Exact Mass485.08
IUPAC Name2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
SMILESO=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N/N=C\c1cccc2c1OCCO2
InChIInChI=1S/C23H20ClN3O5S/c24-18-9-11-19(12-10-18)27(33(29,30)20-6-2-1-3-7-20)16-22(28)26-25-15-17-5-4-8-21-23(17)32-14-13-31-21/h1-12,15H,13-14,16H2,(H,26,28)/b25-15-
InChIKeyFVQGJXWQIDSTCX-MYYYXRDXSA-N
XLogP3.46
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 53.46
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)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
CID 94838076
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
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetamide
CID 92644228
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2-heptoxyphenyl)methylideneamino]acetamide
CID 3620316
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135515655
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 92661069
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 94838129
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 4626255
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126139493
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 92641057
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059910

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide (CID 94838133) is 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide is O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N/N=C\c1cccc2c1OCCO2.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide?
The InChIKey is FVQGJXWQIDSTCX-MYYYXRDXSA-N. The full InChI is InChI=1S/C23H20ClN3O5S/c24-18-9-11-19(12-10-18)27(33(29,30)20-6-2-1-3-7-20)16-22(28)26-25-15-17-5-4-8-21-23(17)32-14-13-31-21/h1-12,15H,13-14,16H2,(H,26,28)/b25-15-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide has a molecular weight of 485.95 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide is sourced from PubChem (CID 94838133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).