2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide

C21H25N3O7S — CID 126150068

IUPAC2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1ccc(/C=N\NC(=O)CNS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H25N3O7S/c1-5-10-31-18-8-6-15(11-19(18)29-3)13-22-24-21(25)14-23-32(26,27)16-7-9-17(28-2)20(12-16)30-4/h5-9,11-13,23H,1,10,14H2,2-4H3,(H,24,25)/b22-13-
InChIKeyHUNNLIINQVUPPG-XKZIYDEJSA-N
MW463.51 g/mol
LogP1.71
Rot. Bonds12

About 2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide

2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide (PubChem CID 126150068) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
PubChem CID126150068
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1ccc(/C=N\NC(=O)CNS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H25N3O7S/c1-5-10-31-18-8-6-15(11-19(18)29-3)13-22-24-21(25)14-23-32(26,27)16-7-9-17(28-2)20(12-16)30-4/h5-9,11-13,23H,1,10,14H2,2-4H3,(H,24,25)/b22-13-
InChIKeyHUNNLIINQVUPPG-XKZIYDEJSA-N
XLogP1.71
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137126970
2-(benzenesulfonamido)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 92534256
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 9073657
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 126126513
2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide
CID 3247960
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
[2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6034260
[2-methoxy-4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4198113
2-(4-chlorophenoxy)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 9358682
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide
CID 7330106
2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 92511510
N'-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-propan-2-yloxamide
CID 8989358

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide (CID 126150068) is 2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide is C=CCOc1ccc(/C=N\NC(=O)CNS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The InChIKey is HUNNLIINQVUPPG-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-5-10-31-18-8-6-15(11-19(18)29-3)13-22-24-21(25)14-23-32(26,27)16-7-9-17(28-2)20(12-16)30-4/h5-9,11-13,23H,1,10,14H2,2-4H3,(H,24,25)/b22-13-.
What are the key properties of 2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide has a molecular weight of 463.51 g/mol, XLogP of 1.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126150068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).