4-[2-[(2-ethoxynaphthalen-1-yl)methylamino]ethyl]benzenesulfonamide;hydrochloride

C21H25ClN2O3S — CID 2979068

IUPAC4-[2-[(2-ethoxynaphthalen-1-yl)methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCCOc1ccc2ccccc2c1CNCCc1ccc(S(N)(=O)=O)cc1.Cl
InChIInChI=1S/C21H24N2O3S.ClH/c1-2-26-21-12-9-17-5-3-4-6-19(17)20(21)15-23-14-13-16-7-10-18(11-8-16)27(22,24)25;/h3-12,23H,2,13-15H2,1H3,(H2,22,24,25);1H
InChIKeyNEZDRIAIHBEFBV-UHFFFAOYSA-N
MW420.96 g/mol
LogP3.64
Rot. Bonds8

About 4-[2-[(2-ethoxynaphthalen-1-yl)methylamino]ethyl]benzenesulfonamide;hydrochloride

4-[2-[(2-ethoxynaphthalen-1-yl)methylamino]ethyl]benzenesulfonamide;hydrochloride (PubChem CID 2979068) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is 4-[2-[(2-ethoxynaphthalen-1-yl)methylamino]ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[(2-ethoxynaphthalen-1-yl)methylamino]ethyl]benzenesulfonamide;hydrochloride
PubChem CID2979068
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name4-[2-[(2-ethoxynaphthalen-1-yl)methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCCOc1ccc2ccccc2c1CNCCc1ccc(S(N)(=O)=O)cc1.Cl
InChIInChI=1S/C21H24N2O3S.ClH/c1-2-26-21-12-9-17-5-3-4-6-19(17)20(21)15-23-14-13-16-7-10-18(11-8-16)27(22,24)25;/h3-12,23H,2,13-15H2,1H3,(H2,22,24,25);1H
InChIKeyNEZDRIAIHBEFBV-UHFFFAOYSA-N
XLogP3.64
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-ethoxynaphthalen-1-yl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[2-[(2-ethoxynaphthalen-1-yl)methylamino]ethyl]benzenesulfonamide;hydrochloride (CID 2979068) is 4-[2-[(2-ethoxynaphthalen-1-yl)methylamino]ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-[(2-ethoxynaphthalen-1-yl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[2-[(2-ethoxynaphthalen-1-yl)methylamino]ethyl]benzenesulfonamide;hydrochloride is CCOc1ccc2ccccc2c1CNCCc1ccc(S(N)(=O)=O)cc1.Cl.
What is the InChIKey of 4-[2-[(2-ethoxynaphthalen-1-yl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is NEZDRIAIHBEFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S.ClH/c1-2-26-21-12-9-17-5-3-4-6-19(17)20(21)15-23-14-13-16-7-10-18(11-8-16)27(22,24)25;/h3-12,23H,2,13-15H2,1H3,(H2,22,24,25);1H.
What are the key properties of 4-[2-[(2-ethoxynaphthalen-1-yl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
4-[2-[(2-ethoxynaphthalen-1-yl)methylamino]ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 420.96 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-ethoxynaphthalen-1-yl)methylamino]ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 2979068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).