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

C19H21N3O5S — CID 126122923

IUPACN-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide
SMILESC/C(=N/NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21N3O5S/c1-13(15-6-9-17-18(12-15)27-11-10-26-17)20-21-19(23)14-4-7-16(8-5-14)22(2)28(3,24)25/h4-9,12H,10-11H2,1-3H3,(H,21,23)/b20-13-
InChIKeyOGAZMWQIUWZRHO-MOSHPQCFSA-N
MW403.46 g/mol
LogP2.01
Rot. Bonds5

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

N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 126122923) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide
PubChem CID126122923
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide
SMILESC/C(=N/NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21N3O5S/c1-13(15-6-9-17-18(12-15)27-11-10-26-17)20-21-19(23)14-4-7-16(8-5-14)22(2)28(3,24)25/h4-9,12H,10-11H2,1-3H3,(H,21,23)/b20-13-
InChIKeyOGAZMWQIUWZRHO-MOSHPQCFSA-N
XLogP2.01
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.01
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

N-[(Z)-1-phenylethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5419353
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
4-[methyl(methylsulfonyl)amino]-N-(propan-2-ylideneamino)benzamide
CID 126149953
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233838
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-4-carboxamide
CID 6941497
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126032064
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide
CID 3616395
N-[(Z)-1-pyridin-4-ylethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5408947
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide
CID 3420877

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide?
The IUPAC name of N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide (CID 126122923) is N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide.
What is the SMILES notation for N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide?
The canonical SMILES for N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide is C/C(=N/NC(=O)c1ccc(N(C)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-[methyl(methylsulfonyl)amino]benzamide?
The InChIKey is OGAZMWQIUWZRHO-MOSHPQCFSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-13(15-6-9-17-18(12-15)27-11-10-26-17)20-21-19(23)14-4-7-16(8-5-14)22(2)28(3,24)25/h4-9,12H,10-11H2,1-3H3,(H,21,23)/b20-13-.
What are the key properties of N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide?
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 403.46 g/mol, XLogP of 2.01, 5 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-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 126122923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).