N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide

C26H27N3O5S — CID 126119860

IUPACN-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESC/C(=N/NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H27N3O5S/c1-18-6-4-5-7-22(18)17-29(35(3,31)32)23-11-8-20(9-12-23)26(30)28-27-19(2)21-10-13-24-25(16-21)34-15-14-33-24/h4-13,16H,14-15,17H2,1-3H3,(H,28,30)/b27-19-
InChIKeyGTJGETSIIHWSBB-DIBXZPPDSA-N
MW493.59 g/mol
LogP3.89
Rot. Bonds7

About N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide

N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide (PubChem CID 126119860) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
PubChem CID126119860
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC NameN-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESC/C(=N/NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H27N3O5S/c1-18-6-4-5-7-22(18)17-29(35(3,31)32)23-11-8-20(9-12-23)26(30)28-27-19(2)21-10-13-24-25(16-21)34-15-14-33-24/h4-13,16H,14-15,17H2,1-3H3,(H,28,30)/b27-19-
InChIKeyGTJGETSIIHWSBB-DIBXZPPDSA-N
XLogP3.89
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.89
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

4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]benzamide
CID 43881056
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide
CID 126122923
N-[(Z)-1-phenylethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5419353
N-(cyclododecylideneamino)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126119637
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126032064
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide
CID 126134361
N-cyclopropyl-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 989117
N-[(Z)-1-(4-methylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126031320
N-(2,5-dimethylphenyl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126117559
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
CID 27868265
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide
CID 126139418

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
The IUPAC name of N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide (CID 126119860) is N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide.
What is the SMILES notation for N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
The canonical SMILES for N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide is C/C(=N/NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
The InChIKey is GTJGETSIIHWSBB-DIBXZPPDSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-18-6-4-5-7-22(18)17-29(35(3,31)32)23-11-8-20(9-12-23)26(30)28-27-19(2)21-10-13-24-25(16-21)34-15-14-33-24/h4-13,16H,14-15,17H2,1-3H3,(H,28,30)/b27-19-.
What are the key properties of N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide has a molecular weight of 493.59 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide is sourced from PubChem (CID 126119860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).