[4-[[isocyano(phenyl)methylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate

C20H20N2O5S — CID 170532227

IUPAC[4-[[isocyano(phenyl)methylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate
SMILES[C-]#[N+]C(=NOS(=O)(=O)c1ccc(OC(=O)C(C)(C)CC)cc1)c1ccccc1
InChIInChI=1S/C20H20N2O5S/c1-5-20(2,3)19(23)26-16-11-13-17(14-12-16)28(24,25)27-22-18(21-4)15-9-7-6-8-10-15/h6-14H,5H2,1-3H3
InChIKeyXUAGRKBOQGRVSS-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.01
Rot. Bonds7

About [4-[[isocyano(phenyl)methylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate

[4-[[isocyano(phenyl)methylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate (PubChem CID 170532227) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [4-[[isocyano(phenyl)methylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[[isocyano(phenyl)methylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate
PubChem CID170532227
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[4-[[isocyano(phenyl)methylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate
SMILES[C-]#[N+]C(=NOS(=O)(=O)c1ccc(OC(=O)C(C)(C)CC)cc1)c1ccccc1
InChIInChI=1S/C20H20N2O5S/c1-5-20(2,3)19(23)26-16-11-13-17(14-12-16)28(24,25)27-22-18(21-4)15-9-7-6-8-10-15/h6-14H,5H2,1-3H3
InChIKeyXUAGRKBOQGRVSS-UHFFFAOYSA-N
XLogP4.01
TPSA86.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[isocyano(phenyl)methylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,2-difluoro-2-[[isocyano(phenyl)methylidene]amino]oxysulfonylethyl] 2,2-dimethylbutanoate
CID 170532217
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
[(E)-3-oxohexan-2-ylideneamino] benzenesulfonate
CID 88531734
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
(3-oxopentan-2-ylideneamino) benzenesulfonate
CID 173378620
(1-phenylethylideneamino) benzenesulfonate
CID 86155707
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate
CID 87327794
(4-benzoylphenyl) 2,2-dimethylpentanoate
CID 70377336
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
[(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate
CID 54598389

Frequently Asked Questions

What is the IUPAC name of [4-[[isocyano(phenyl)methylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-[[isocyano(phenyl)methylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate (CID 170532227) is [4-[[isocyano(phenyl)methylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[[isocyano(phenyl)methylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[[isocyano(phenyl)methylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate is [C-]#[N+]C(=NOS(=O)(=O)c1ccc(OC(=O)C(C)(C)CC)cc1)c1ccccc1.
What is the InChIKey of [4-[[isocyano(phenyl)methylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate?
The InChIKey is XUAGRKBOQGRVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-5-20(2,3)19(23)26-16-11-13-17(14-12-16)28(24,25)27-22-18(21-4)15-9-7-6-8-10-15/h6-14H,5H2,1-3H3.
What are the key properties of [4-[[isocyano(phenyl)methylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate?
[4-[[isocyano(phenyl)methylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate has a molecular weight of 400.46 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[isocyano(phenyl)methylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 170532227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).