N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide

C16H23N3O5S — CID 100606308

IUPACN-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide
SMILESCN(CC(=O)N/N=C\c1ccc2c(c1)OCC(C)(C)CO2)S(C)(=O)=O
InChIInChI=1S/C16H23N3O5S/c1-16(2)10-23-13-6-5-12(7-14(13)24-11-16)8-17-18-15(20)9-19(3)25(4,21)22/h5-8H,9-11H2,1-4H3,(H,18,20)/b17-8-
InChIKeyZOOJRQYWZFZKAW-IUXPMGMMSA-N
MW369.44 g/mol
LogP0.83
Rot. Bonds5

About N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide

N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide (PubChem CID 100606308) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide.

Molecular Properties

Compound NameN-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide
PubChem CID100606308
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC NameN-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide
SMILESCN(CC(=O)N/N=C\c1ccc2c(c1)OCC(C)(C)CO2)S(C)(=O)=O
InChIInChI=1S/C16H23N3O5S/c1-16(2)10-23-13-6-5-12(7-14(13)24-11-16)8-17-18-15(20)9-19(3)25(4,21)22/h5-8H,9-11H2,1-4H3,(H,18,20)/b17-8-
InChIKeyZOOJRQYWZFZKAW-IUXPMGMMSA-N
XLogP0.83
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.83
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-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]acetamide
CID 100606326
N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100606540
N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide
CID 133179478
N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide
CID 133179477
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)hexanediamide
CID 3401753
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-2-hydroxyacetamide
CID 4174508
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 43879128
N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]butanediamide
CID 14149968
N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide
CID 14149970
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
CID 146022648

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide?
The IUPAC name of N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide (CID 100606308) is N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide.
What is the SMILES notation for N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide?
The canonical SMILES for N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide is CN(CC(=O)N/N=C\c1ccc2c(c1)OCC(C)(C)CO2)S(C)(=O)=O.
What is the InChIKey of N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide?
The InChIKey is ZOOJRQYWZFZKAW-IUXPMGMMSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-16(2)10-23-13-6-5-12(7-14(13)24-11-16)8-17-18-15(20)9-19(3)25(4,21)22/h5-8H,9-11H2,1-4H3,(H,18,20)/b17-8-.
What are the key properties of N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide?
N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide has a molecular weight of 369.44 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide is sourced from PubChem (CID 100606308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).