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

C17H16N2O3S — CID 155527967

IUPAC4-[[(3-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
SMILESC#CCOc1cccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C17H16N2O3S/c1-2-10-22-16-5-3-4-15(11-16)13-19-12-14-6-8-17(9-7-14)23(18,20)21/h1,3-9,11,13H,10,12H2,(H2,18,20,21)/b19-13+
InChIKeyBNEZJYRFEPFBQH-CPNJWEJPSA-N
MW328.39 g/mol
LogP1.97
Rot. Bonds6

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

4-[[(3-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide (PubChem CID 155527967) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-[[(3-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(3-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
PubChem CID155527967
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name4-[[(3-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
SMILESC#CCOc1cccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C17H16N2O3S/c1-2-10-22-16-5-3-4-15(11-16)13-19-12-14-6-8-17(9-7-14)23(18,20)21/h1,3-9,11,13H,10,12H2,(H2,18,20,21)/b19-13+
InChIKeyBNEZJYRFEPFBQH-CPNJWEJPSA-N
XLogP1.97
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(3-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide (CID 155527967) is 4-[[(3-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(3-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(3-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide is C#CCOc1cccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 4-[[(3-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
The InChIKey is BNEZJYRFEPFBQH-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-2-10-22-16-5-3-4-15(11-16)13-19-12-14-6-8-17(9-7-14)23(18,20)21/h1,3-9,11,13H,10,12H2,(H2,18,20,21)/b19-13+.
What are the key properties of 4-[[(3-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
4-[[(3-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide has a molecular weight of 328.39 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide is sourced from PubChem (CID 155527967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).