N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide

C19H20IN3O5S — CID 126032064

IUPACN-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
SMILESC/C(=N/NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20IN3O5S/c1-13(14-3-8-17-18(11-14)28-10-9-27-17)21-22-19(24)12-23(29(2,25)26)16-6-4-15(20)5-7-16/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)/b21-13-
InChIKeyRUKCQBALBQJLIT-BKUYFWCQSA-N
MW529.36 g/mol
LogP2.37
Rot. Bonds6

About N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide

N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide (PubChem CID 126032064) has the molecular formula C19H20IN3O5S and a molecular weight of 529.36 g/mol. Its IUPAC name is N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
PubChem CID126032064
Molecular FormulaC19H20IN3O5S
Molecular Weight529.36 g/mol
Exact Mass529.02
IUPAC NameN-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
SMILESC/C(=N/NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20IN3O5S/c1-13(14-3-8-17-18(11-14)28-10-9-27-17)21-22-19(24)12-23(29(2,25)26)16-6-4-15(20)5-7-16/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)/b21-13-
InChIKeyRUKCQBALBQJLIT-BKUYFWCQSA-N
XLogP2.37
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide
CID 126030461
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide
CID 126122923
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126119860
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]benzamide
CID 43881056
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 98093193
N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 43879610
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-4-phenylbutan-2-ylideneamino]acetamide
CID 126029961
N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 51969648
2-(3-methyl-N-methylsulfonylanilino)-N-[(E)-1-phenylethylideneamino]acetamide
CID 43879603
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28589076
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 3111592
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100565454

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide (CID 126032064) is N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide is C/C(=N/NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The InChIKey is RUKCQBALBQJLIT-BKUYFWCQSA-N. The full InChI is InChI=1S/C19H20IN3O5S/c1-13(14-3-8-17-18(11-14)28-10-9-27-17)21-22-19(24)12-23(29(2,25)26)16-6-4-15(20)5-7-16/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)/b21-13-.
What are the key properties of N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide has a molecular weight of 529.36 g/mol, XLogP of 2.37, 6 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]-2-(4-iodo-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 126032064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).