N-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride

C11H19ClN2O4S2 — CID 120715601

IUPACN-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride
SMILESCS(=O)(=O)CCS(=O)(=O)NCCc1ccc(N)cc1.Cl
InChIInChI=1S/C11H18N2O4S2.ClH/c1-18(14,15)8-9-19(16,17)13-7-6-10-2-4-11(12)5-3-10;/h2-5,13H,6-9,12H2,1H3;1H
InChIKeyNAZGZTVEVXWPIA-UHFFFAOYSA-N
MW342.87 g/mol
LogP0.20
Rot. Bonds7

About N-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride

N-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride (PubChem CID 120715601) has the molecular formula C11H19ClN2O4S2 and a molecular weight of 342.87 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride
PubChem CID120715601
Molecular FormulaC11H19ClN2O4S2
Molecular Weight342.87 g/mol
Exact Mass342.05
IUPAC NameN-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride
SMILESCS(=O)(=O)CCS(=O)(=O)NCCc1ccc(N)cc1.Cl
InChIInChI=1S/C11H18N2O4S2.ClH/c1-18(14,15)8-9-19(16,17)13-7-6-10-2-4-11(12)5-3-10;/h2-5,13H,6-9,12H2,1H3;1H
InChIKeyNAZGZTVEVXWPIA-UHFFFAOYSA-N
XLogP0.20
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-2-propan-2-yloxyethanesulfonamide;hydrochloride
CID 120715754
N-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide
CID 63290076
1-(4-aminophenyl)-N-[2-(4-chlorophenyl)ethyl]methanesulfonamide
CID 61107643
1-(4-aminophenyl)-N-propylmethanesulfonamide
CID 28546657
N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide;hydrochloride
CID 120715713
1-(4-aminophenyl)-N-[2-(3-methylphenyl)ethyl]methanesulfonamide
CID 62314442
1-amino-4-[2-(dipropylsulfamoylamino)ethyl]benzene
CID 63237275
4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid
CID 24833754
N-[2-(4-ethylsulfonylphenyl)ethyl]ethanesulfonamide
CID 110790721
1-N-[2-(4-aminophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-disulfonamide;hydrochloride
CID 120715585
N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide
CID 120715714
1-(4-aminophenyl)-5-methylsulfonylpentan-3-one
CID 116605563

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride (CID 120715601) is N-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride is CS(=O)(=O)CCS(=O)(=O)NCCc1ccc(N)cc1.Cl.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride?
The InChIKey is NAZGZTVEVXWPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S2.ClH/c1-18(14,15)8-9-19(16,17)13-7-6-10-2-4-11(12)5-3-10;/h2-5,13H,6-9,12H2,1H3;1H.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride?
N-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride has a molecular weight of 342.87 g/mol, XLogP of 0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride is sourced from PubChem (CID 120715601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).