4-[[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide

C18H18N2O4S — CID 155539579

IUPAC4-[[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
SMILESC#CCOc1ccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C18H18N2O4S/c1-3-10-24-17-9-6-15(11-18(17)23-2)13-20-12-14-4-7-16(8-5-14)25(19,21)22/h1,4-9,11,13H,10,12H2,2H3,(H2,19,21,22)/b20-13+
InChIKeyJLWBKVGGJRNENA-DEDYPNTBSA-N
MW358.42 g/mol
LogP1.97
Rot. Bonds7

About 4-[[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide

4-[[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide (PubChem CID 155539579) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-[[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
PubChem CID155539579
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name4-[[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
SMILESC#CCOc1ccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C18H18N2O4S/c1-3-10-24-17-9-6-15(11-18(17)23-2)13-20-12-14-4-7-16(8-5-14)25(19,21)22/h1,4-9,11,13H,10,12H2,2H3,(H2,19,21,22)/b20-13+
InChIKeyJLWBKVGGJRNENA-DEDYPNTBSA-N
XLogP1.97
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide (CID 155539579) is 4-[[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide is C#CCOc1ccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cc1OC.
What is the InChIKey of 4-[[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
The InChIKey is JLWBKVGGJRNENA-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-3-10-24-17-9-6-15(11-18(17)23-2)13-20-12-14-4-7-16(8-5-14)25(19,21)22/h1,4-9,11,13H,10,12H2,2H3,(H2,19,21,22)/b20-13+.
What are the key properties of 4-[[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
4-[[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide has a molecular weight of 358.42 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide is sourced from PubChem (CID 155539579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).