4-[2-(thiophen-2-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride

C13H17ClN2O2S2 — CID 2968958

IUPAC4-[2-(thiophen-2-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(CCNCc2cccs2)cc1
InChIInChI=1S/C13H16N2O2S2.ClH/c14-19(16,17)13-5-3-11(4-6-13)7-8-15-10-12-2-1-9-18-12;/h1-6,9,15H,7-8,10H2,(H2,14,16,17);1H
InChIKeyXPCUUVKVGDPXPY-UHFFFAOYSA-N
MW332.88 g/mol
LogP2.15
Rot. Bonds6

About 4-[2-(thiophen-2-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride

4-[2-(thiophen-2-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride (PubChem CID 2968958) has the molecular formula C13H17ClN2O2S2 and a molecular weight of 332.88 g/mol. Its IUPAC name is 4-[2-(thiophen-2-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-(thiophen-2-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride
PubChem CID2968958
Molecular FormulaC13H17ClN2O2S2
Molecular Weight332.88 g/mol
Exact Mass332.04
IUPAC Name4-[2-(thiophen-2-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(CCNCc2cccs2)cc1
InChIInChI=1S/C13H16N2O2S2.ClH/c14-19(16,17)13-5-3-11(4-6-13)7-8-15-10-12-2-1-9-18-12;/h1-6,9,15H,7-8,10H2,(H2,14,16,17);1H
InChIKeyXPCUUVKVGDPXPY-UHFFFAOYSA-N
XLogP2.15
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 52.15
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-(thiophen-2-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[2-(thiophen-2-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride (CID 2968958) is 4-[2-(thiophen-2-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-(thiophen-2-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[2-(thiophen-2-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride is Cl.NS(=O)(=O)c1ccc(CCNCc2cccs2)cc1.
What is the InChIKey of 4-[2-(thiophen-2-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is XPCUUVKVGDPXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2.ClH/c14-19(16,17)13-5-3-11(4-6-13)7-8-15-10-12-2-1-9-18-12;/h1-6,9,15H,7-8,10H2,(H2,14,16,17);1H.
What are the key properties of 4-[2-(thiophen-2-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride?
4-[2-(thiophen-2-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 332.88 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(thiophen-2-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 2968958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).