N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide

C23H21N3O6S — CID 6892809

IUPACN-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccc4c(c3)OCCO4)c2)cc1
InChIInChI=1S/C23H21N3O6S/c1-30-19-8-6-18(7-9-19)26-33(28,29)20-4-2-3-17(14-20)23(27)25-24-15-16-5-10-21-22(13-16)32-12-11-31-21/h2-10,13-15,26H,11-12H2,1H3,(H,25,27)/b24-15+
InChIKeyMLLTZKNDCQXADO-BUVRLJJBSA-N
MW467.50 g/mol
LogP3.03
Rot. Bonds7

About N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide

N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide (PubChem CID 6892809) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
PubChem CID6892809
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC NameN-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccc4c(c3)OCCO4)c2)cc1
InChIInChI=1S/C23H21N3O6S/c1-30-19-8-6-18(7-9-19)26-33(28,29)20-4-2-3-17(14-20)23(27)25-24-15-16-5-10-21-22(13-16)32-12-11-31-21/h2-10,13-15,26H,11-12H2,1H3,(H,25,27)/b24-15+
InChIKeyMLLTZKNDCQXADO-BUVRLJJBSA-N
XLogP3.03
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide (CID 6892809) is N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide is COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccc4c(c3)OCCO4)c2)cc1.
What is the InChIKey of N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The InChIKey is MLLTZKNDCQXADO-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H21N3O6S/c1-30-19-8-6-18(7-9-19)26-33(28,29)20-4-2-3-17(14-20)23(27)25-24-15-16-5-10-21-22(13-16)32-12-11-31-21/h2-10,13-15,26H,11-12H2,1H3,(H,25,27)/b24-15+.
What are the key properties of N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide has a molecular weight of 467.50 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 6892809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).