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

C22H24N4O6S — CID 18369654

IUPACmethyl 3-[3-[(E)-(4-cyanophenyl)methylideneamino]oxypropanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)CCO/N=C/c1ccc(C#N)cc1)NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C22H24N4O6S/c1-16-4-3-5-19(12-16)33(29,30)26-20(22(28)31-2)15-24-21(27)10-11-32-25-14-18-8-6-17(13-23)7-9-18/h3-9,12,14,20,26H,10-11,15H2,1-2H3,(H,24,27)/b25-14+
InChIKeyPAKXAQHAZWJUPB-AFUMVMLFSA-N
MW472.52 g/mol
LogP1.24
Rot. Bonds11

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

methyl 3-[3-[(E)-(4-cyanophenyl)methylideneamino]oxypropanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoate (PubChem CID 18369654) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is methyl 3-[3-[(E)-(4-cyanophenyl)methylideneamino]oxypropanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(E)-(4-cyanophenyl)methylideneamino]oxypropanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoate
PubChem CID18369654
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Namemethyl 3-[3-[(E)-(4-cyanophenyl)methylideneamino]oxypropanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)CCO/N=C/c1ccc(C#N)cc1)NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C22H24N4O6S/c1-16-4-3-5-19(12-16)33(29,30)26-20(22(28)31-2)15-24-21(27)10-11-32-25-14-18-8-6-17(13-23)7-9-18/h3-9,12,14,20,26H,10-11,15H2,1-2H3,(H,24,27)/b25-14+
InChIKeyPAKXAQHAZWJUPB-AFUMVMLFSA-N
XLogP1.24
TPSA146.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 18369650
propan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate
CID 139808553
methyl 2-[(3-methylphenyl)sulfonylamino]-3-pyrimidin-2-ylpropanoate
CID 167887695
N-(4-cyanophenyl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705396
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
(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid
CID 57118342
N-[(E)-(4-cyanophenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 6910962
N-[(4-cyanophenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 833030
(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
CID 2422440
methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
CID 3861560
methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate
CID 6905546

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(E)-(4-cyanophenyl)methylideneamino]oxypropanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[3-[(E)-(4-cyanophenyl)methylideneamino]oxypropanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoate (CID 18369654) is methyl 3-[3-[(E)-(4-cyanophenyl)methylideneamino]oxypropanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[3-[(E)-(4-cyanophenyl)methylideneamino]oxypropanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[3-[(E)-(4-cyanophenyl)methylideneamino]oxypropanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoate is COC(=O)C(CNC(=O)CCO/N=C/c1ccc(C#N)cc1)NS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of methyl 3-[3-[(E)-(4-cyanophenyl)methylideneamino]oxypropanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoate?
The InChIKey is PAKXAQHAZWJUPB-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-16-4-3-5-19(12-16)33(29,30)26-20(22(28)31-2)15-24-21(27)10-11-32-25-14-18-8-6-17(13-23)7-9-18/h3-9,12,14,20,26H,10-11,15H2,1-2H3,(H,24,27)/b25-14+.
What are the key properties of methyl 3-[3-[(E)-(4-cyanophenyl)methylideneamino]oxypropanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoate?
methyl 3-[3-[(E)-(4-cyanophenyl)methylideneamino]oxypropanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoate has a molecular weight of 472.52 g/mol, XLogP of 1.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(E)-(4-cyanophenyl)methylideneamino]oxypropanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 18369654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).