2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride

C14H17ClN2O2S2 — CID 142779207

IUPAC2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccccc1NCCSc1ccccc1
InChIInChI=1S/C14H16N2O2S2.ClH/c15-20(17,18)14-9-5-4-8-13(14)16-10-11-19-12-6-2-1-3-7-12;/h1-9,16H,10-11H2,(H2,15,17,18);1H
InChIKeyGRXAAVGHBIWVMW-UHFFFAOYSA-N
MW344.89 g/mol
LogP2.96
Rot. Bonds6

About 2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride

2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride (PubChem CID 142779207) has the molecular formula C14H17ClN2O2S2 and a molecular weight of 344.89 g/mol. Its IUPAC name is 2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride
PubChem CID142779207
Molecular FormulaC14H17ClN2O2S2
Molecular Weight344.89 g/mol
Exact Mass344.04
IUPAC Name2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccccc1NCCSc1ccccc1
InChIInChI=1S/C14H16N2O2S2.ClH/c15-20(17,18)14-9-5-4-8-13(14)16-10-11-19-12-6-2-1-3-7-12;/h1-9,16H,10-11H2,(H2,15,17,18);1H
InChIKeyGRXAAVGHBIWVMW-UHFFFAOYSA-N
XLogP2.96
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 52.96
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 2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride?
The IUPAC name of 2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride (CID 142779207) is 2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride is Cl.NS(=O)(=O)c1ccccc1NCCSc1ccccc1.
What is the InChIKey of 2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride?
The InChIKey is GRXAAVGHBIWVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2.ClH/c15-20(17,18)14-9-5-4-8-13(14)16-10-11-19-12-6-2-1-3-7-12;/h1-9,16H,10-11H2,(H2,15,17,18);1H.
What are the key properties of 2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride?
2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride has a molecular weight of 344.89 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 142779207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).