N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide

C21H25N3O5S — CID 51969648

IUPACN-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
SMILESC/C(=N\NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H25N3O5S/c1-15-5-8-18(9-6-15)30(26,27)24(3)14-21(25)23-22-16(2)17-7-10-19-20(13-17)29-12-4-11-28-19/h5-10,13H,4,11-12,14H2,1-3H3,(H,23,25)/b22-16+
InChIKeyFTWWNIRLSJMTDW-CJLVFECKSA-N
MW431.51 g/mol
LogP2.32
Rot. Bonds6

About N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide

N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide (PubChem CID 51969648) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
PubChem CID51969648
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
SMILESC/C(=N\NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H25N3O5S/c1-15-5-8-18(9-6-15)30(26,27)24(3)14-21(25)23-22-16(2)17-7-10-19-20(13-17)29-12-4-11-28-19/h5-10,13H,4,11-12,14H2,1-3H3,(H,23,25)/b22-16+
InChIKeyFTWWNIRLSJMTDW-CJLVFECKSA-N
XLogP2.32
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.32
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-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-methylbenzenesulfonamide
CID 5094296
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-propan-2-ylacetamide
CID 8815778
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-methoxyacetamide
CID 30797016
N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide
CID 9120866
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 43046506
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(2-methylphenyl)acetamide
CID 24650475
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126032064
2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide
CID 126050691
N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233838
N-methyl-N-[2-[2-(2-methylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 24650680
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
CID 43046659
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-[1-(4-methylphenyl)ethylideneamino]benzamide
CID 3937488

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide (CID 51969648) is N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide is C/C(=N\NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
The InChIKey is FTWWNIRLSJMTDW-CJLVFECKSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-15-5-8-18(9-6-15)30(26,27)24(3)14-21(25)23-22-16(2)17-7-10-19-20(13-17)29-12-4-11-28-19/h5-10,13H,4,11-12,14H2,1-3H3,(H,23,25)/b22-16+.
What are the key properties of N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide has a molecular weight of 431.51 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 51969648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).