methyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate

C21H22N4O6S — CID 18369650

IUPACmethyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)CO/N=C/c1ccc(C#N)cc1)NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C21H22N4O6S/c1-15-4-3-5-18(10-15)32(28,29)25-19(21(27)30-2)13-23-20(26)14-31-24-12-17-8-6-16(11-22)7-9-17/h3-10,12,19,25H,13-14H2,1-2H3,(H,23,26)/b24-12+
InChIKeyIQYFPPSMAFMWAY-WYMPLXKRSA-N
MW458.50 g/mol
LogP0.85
Rot. Bonds10

About methyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate

methyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate (PubChem CID 18369650) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is methyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate
PubChem CID18369650
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Namemethyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)CO/N=C/c1ccc(C#N)cc1)NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C21H22N4O6S/c1-15-4-3-5-18(10-15)32(28,29)25-19(21(27)30-2)13-23-20(26)14-31-24-12-17-8-6-16(11-22)7-9-17/h3-10,12,19,25H,13-14H2,1-2H3,(H,23,26)/b24-12+
InChIKeyIQYFPPSMAFMWAY-WYMPLXKRSA-N
XLogP0.85
TPSA146.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

methyl 3-[3-[(E)-(4-cyanophenyl)methylideneamino]oxypropanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 18369654
N-(4-cyanophenyl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705396
methyl 2-[(3-methylphenyl)sulfonylamino]-3-pyrimidin-2-ylpropanoate
CID 167887695
propan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate
CID 139808553
N-[(E)-(4-cyanophenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 6910962
N-[(4-cyanophenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 833030
ethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate
CID 54129813
methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate
CID 103916486
methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
CID 3861560
methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate
CID 6905546
N-(4-cyanophenyl)-2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetamide
CID 7700326
(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
CID 2422440

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate (CID 18369650) is methyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate is COC(=O)C(CNC(=O)CO/N=C/c1ccc(C#N)cc1)NS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of methyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate?
The InChIKey is IQYFPPSMAFMWAY-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-15-4-3-5-18(10-15)32(28,29)25-19(21(27)30-2)13-23-20(26)14-31-24-12-17-8-6-16(11-22)7-9-17/h3-10,12,19,25H,13-14H2,1-2H3,(H,23,26)/b24-12+.
What are the key properties of methyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate?
methyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate has a molecular weight of 458.50 g/mol, XLogP of 0.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 18369650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).