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

C17H16N2O3S — CID 155549662

IUPAC4-[[(4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
SMILESC#CCOc1ccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H16N2O3S/c1-2-11-22-16-7-3-14(4-8-16)12-19-13-15-5-9-17(10-6-15)23(18,20)21/h1,3-10,12H,11,13H2,(H2,18,20,21)/b19-12+
InChIKeyLTCYQYLWFZWWFW-XDHOZWIPSA-N
MW328.39 g/mol
LogP1.97
Rot. Bonds6

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

4-[[(4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide (PubChem CID 155549662) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-[[(4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
PubChem CID155549662
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name4-[[(4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
SMILESC#CCOc1ccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H16N2O3S/c1-2-11-22-16-7-3-14(4-8-16)12-19-13-15-5-9-17(10-6-15)23(18,20)21/h1,3-10,12H,11,13H2,(H2,18,20,21)/b19-12+
InChIKeyLTCYQYLWFZWWFW-XDHOZWIPSA-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-[[(4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide (CID 155549662) is 4-[[(4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide is C#CCOc1ccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[[(4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
The InChIKey is LTCYQYLWFZWWFW-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-2-11-22-16-7-3-14(4-8-16)12-19-13-15-5-9-17(10-6-15)23(18,20)21/h1,3-10,12H,11,13H2,(H2,18,20,21)/b19-12+.
What are the key properties of 4-[[(4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
4-[[(4-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-[[(4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide is sourced from PubChem (CID 155549662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).