4-[[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]methyl]benzenesulfonamide

C21H18N2O3S — CID 155535347

IUPAC4-[[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]methyl]benzenesulfonamide
SMILESC#CCOc1ccc2ccccc2c1/C=N/Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H18N2O3S/c1-2-13-26-21-12-9-17-5-3-4-6-19(17)20(21)15-23-14-16-7-10-18(11-8-16)27(22,24)25/h1,3-12,15H,13-14H2,(H2,22,24,25)/b23-15+
InChIKeySQUDDFMMLBYRHE-HZHRSRAPSA-N
MW378.45 g/mol
LogP3.12
Rot. Bonds6

About 4-[[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]methyl]benzenesulfonamide

4-[[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]methyl]benzenesulfonamide (PubChem CID 155535347) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-[[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]methyl]benzenesulfonamide
PubChem CID155535347
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name4-[[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]methyl]benzenesulfonamide
SMILESC#CCOc1ccc2ccccc2c1/C=N/Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H18N2O3S/c1-2-13-26-21-12-9-17-5-3-4-6-19(17)20(21)15-23-14-16-7-10-18(11-8-16)27(22,24)25/h1,3-12,15H,13-14H2,(H2,22,24,25)/b23-15+
InChIKeySQUDDFMMLBYRHE-HZHRSRAPSA-N
XLogP3.12
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.12
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-ynoxynaphthalen-1-yl)methylideneamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]methyl]benzenesulfonamide (CID 155535347) is 4-[[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]methyl]benzenesulfonamide is C#CCOc1ccc2ccccc2c1/C=N/Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]methyl]benzenesulfonamide?
The InChIKey is SQUDDFMMLBYRHE-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-2-13-26-21-12-9-17-5-3-4-6-19(17)20(21)15-23-14-16-7-10-18(11-8-16)27(22,24)25/h1,3-12,15H,13-14H2,(H2,22,24,25)/b23-15+.
What are the key properties of 4-[[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]methyl]benzenesulfonamide?
4-[[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]methyl]benzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 3.12, 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-ynoxynaphthalen-1-yl)methylideneamino]methyl]benzenesulfonamide is sourced from PubChem (CID 155535347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).