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

C17H16N2O3S — CID 155564028

IUPAC4-[[(2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
SMILESC#CCOc1ccccc1/C=N/Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H16N2O3S/c1-2-11-22-17-6-4-3-5-15(17)13-19-12-14-7-9-16(10-8-14)23(18,20)21/h1,3-10,13H,11-12H2,(H2,18,20,21)/b19-13+
InChIKeyZBGKIAPCBUNZJU-CPNJWEJPSA-N
MW328.39 g/mol
LogP1.97
Rot. Bonds6

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

4-[[(2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide (PubChem CID 155564028) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-[[(2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
PubChem CID155564028
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name4-[[(2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
SMILESC#CCOc1ccccc1/C=N/Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H16N2O3S/c1-2-11-22-17-6-4-3-5-15(17)13-19-12-14-7-9-16(10-8-14)23(18,20)21/h1,3-10,13H,11-12H2,(H2,18,20,21)/b19-13+
InChIKeyZBGKIAPCBUNZJU-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-[[(2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide (CID 155564028) is 4-[[(2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide is C#CCOc1ccccc1/C=N/Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[(2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
The InChIKey is ZBGKIAPCBUNZJU-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-2-11-22-17-6-4-3-5-15(17)13-19-12-14-7-9-16(10-8-14)23(18,20)21/h1,3-10,13H,11-12H2,(H2,18,20,21)/b19-13+.
What are the key properties of 4-[[(2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
4-[[(2-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-[[(2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide is sourced from PubChem (CID 155564028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).