2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-[(2-chlorophenyl)methylideneamino]acetamide

C24H22ClN3O5S — CID 4219426

IUPAC2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-[(2-chlorophenyl)methylideneamino]acetamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NN=Cc1ccccc1Cl
InChIInChI=1S/C24H22ClN3O5S/c25-21-9-5-4-8-19(21)15-26-27-24(29)17-28(16-18-6-2-1-3-7-18)34(30,31)20-10-11-22-23(14-20)33-13-12-32-22/h1-11,14-15H,12-13,16-17H2,(H,27,29)
InChIKeyQWURPYIPYLVLSM-UHFFFAOYSA-N
MW499.98 g/mol
LogP3.45
Rot. Bonds8

About 2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-[(2-chlorophenyl)methylideneamino]acetamide

2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-[(2-chlorophenyl)methylideneamino]acetamide (PubChem CID 4219426) has the molecular formula C24H22ClN3O5S and a molecular weight of 499.98 g/mol. Its IUPAC name is 2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-[(2-chlorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-[(2-chlorophenyl)methylideneamino]acetamide
PubChem CID4219426
Molecular FormulaC24H22ClN3O5S
Molecular Weight499.98 g/mol
Exact Mass499.10
IUPAC Name2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-[(2-chlorophenyl)methylideneamino]acetamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NN=Cc1ccccc1Cl
InChIInChI=1S/C24H22ClN3O5S/c25-21-9-5-4-8-19(21)15-26-27-24(29)17-28(16-18-6-2-1-3-7-18)34(30,31)20-10-11-22-23(14-20)33-13-12-32-22/h1-11,14-15H,12-13,16-17H2,(H,27,29)
InChIKeyQWURPYIPYLVLSM-UHFFFAOYSA-N
XLogP3.45
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.45
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-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 3525723
2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 3901932
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]acetamide
CID 94847357
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dichlorophenyl)methylideneamino]acetamide
CID 3682983
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126060509
2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135644179
2-[benzenesulfonyl(benzyl)amino]-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 2247598
2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-(3,4-difluorophenyl)acetamide
CID 2109646
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060473
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetamide
CID 94846831
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]acetamide
CID 94846825
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135588732

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-[(2-chlorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-[(2-chlorophenyl)methylideneamino]acetamide (CID 4219426) is 2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-[(2-chlorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-[(2-chlorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-[(2-chlorophenyl)methylideneamino]acetamide is O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NN=Cc1ccccc1Cl.
What is the InChIKey of 2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-[(2-chlorophenyl)methylideneamino]acetamide?
The InChIKey is QWURPYIPYLVLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c25-21-9-5-4-8-19(21)15-26-27-24(29)17-28(16-18-6-2-1-3-7-18)34(30,31)20-10-11-22-23(14-20)33-13-12-32-22/h1-11,14-15H,12-13,16-17H2,(H,27,29).
What are the key properties of 2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-[(2-chlorophenyl)methylideneamino]acetamide?
2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-[(2-chlorophenyl)methylideneamino]acetamide has a molecular weight of 499.98 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-[(2-chlorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 4219426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).