4-[2-[(2-prop-2-enoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride

C18H23ClN2O3S — CID 2981565

IUPAC4-[2-[(2-prop-2-enoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESC=CCOc1ccccc1CNCCc1ccc(S(N)(=O)=O)cc1.Cl
InChIInChI=1S/C18H22N2O3S.ClH/c1-2-13-23-18-6-4-3-5-16(18)14-20-12-11-15-7-9-17(10-8-15)24(19,21)22;/h2-10,20H,1,11-14H2,(H2,19,21,22);1H
InChIKeyAUTFIWLHSJWIQJ-UHFFFAOYSA-N
MW382.91 g/mol
LogP2.65
Rot. Bonds9

About 4-[2-[(2-prop-2-enoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride

4-[2-[(2-prop-2-enoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride (PubChem CID 2981565) has the molecular formula C18H23ClN2O3S and a molecular weight of 382.91 g/mol. Its IUPAC name is 4-[2-[(2-prop-2-enoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[(2-prop-2-enoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
PubChem CID2981565
Molecular FormulaC18H23ClN2O3S
Molecular Weight382.91 g/mol
Exact Mass382.11
IUPAC Name4-[2-[(2-prop-2-enoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESC=CCOc1ccccc1CNCCc1ccc(S(N)(=O)=O)cc1.Cl
InChIInChI=1S/C18H22N2O3S.ClH/c1-2-13-23-18-6-4-3-5-16(18)14-20-12-11-15-7-9-17(10-8-15)24(19,21)22;/h2-10,20H,1,11-14H2,(H2,19,21,22);1H
InChIKeyAUTFIWLHSJWIQJ-UHFFFAOYSA-N
XLogP2.65
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-prop-2-enoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[2-[(2-prop-2-enoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride (CID 2981565) is 4-[2-[(2-prop-2-enoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-[(2-prop-2-enoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[2-[(2-prop-2-enoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride is C=CCOc1ccccc1CNCCc1ccc(S(N)(=O)=O)cc1.Cl.
What is the InChIKey of 4-[2-[(2-prop-2-enoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is AUTFIWLHSJWIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S.ClH/c1-2-13-23-18-6-4-3-5-16(18)14-20-12-11-15-7-9-17(10-8-15)24(19,21)22;/h2-10,20H,1,11-14H2,(H2,19,21,22);1H.
What are the key properties of 4-[2-[(2-prop-2-enoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
4-[2-[(2-prop-2-enoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 382.91 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-prop-2-enoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 2981565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).