N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide;hydrochloride

C13H21ClN2O3S — CID 120715713

IUPACN-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide;hydrochloride
SMILESCl.Nc1ccc(CCNS(=O)(=O)CC2CCOC2)cc1
InChIInChI=1S/C13H20N2O3S.ClH/c14-13-3-1-11(2-4-13)5-7-15-19(16,17)10-12-6-8-18-9-12;/h1-4,12,15H,5-10,14H2;1H
InChIKeyIDBIMHDUUAULLW-UHFFFAOYSA-N
MW320.84 g/mol
LogP1.19
Rot. Bonds6

About N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide;hydrochloride

N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide;hydrochloride (PubChem CID 120715713) has the molecular formula C13H21ClN2O3S and a molecular weight of 320.84 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide;hydrochloride
PubChem CID120715713
Molecular FormulaC13H21ClN2O3S
Molecular Weight320.84 g/mol
Exact Mass320.10
IUPAC NameN-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide;hydrochloride
SMILESCl.Nc1ccc(CCNS(=O)(=O)CC2CCOC2)cc1
InChIInChI=1S/C13H20N2O3S.ClH/c14-13-3-1-11(2-4-13)5-7-15-19(16,17)10-12-6-8-18-9-12;/h1-4,12,15H,5-10,14H2;1H
InChIKeyIDBIMHDUUAULLW-UHFFFAOYSA-N
XLogP1.19
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide;hydrochloride?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide;hydrochloride (CID 120715713) is N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide;hydrochloride is Cl.Nc1ccc(CCNS(=O)(=O)CC2CCOC2)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide;hydrochloride?
The InChIKey is IDBIMHDUUAULLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S.ClH/c14-13-3-1-11(2-4-13)5-7-15-19(16,17)10-12-6-8-18-9-12;/h1-4,12,15H,5-10,14H2;1H.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide;hydrochloride?
N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide;hydrochloride has a molecular weight of 320.84 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide;hydrochloride is sourced from PubChem (CID 120715713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).