4-(methylsulfonylmethyl)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride

C13H23ClN2O4S2 — CID 120715832

IUPAC4-(methylsulfonylmethyl)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1ccc(CS(C)(=O)=O)cc1.Cl
InChIInChI=1S/C13H22N2O4S2.ClH/c1-3-8-14-9-10-15-21(18,19)13-6-4-12(5-7-13)11-20(2,16)17;/h4-7,14-15H,3,8-11H2,1-2H3;1H
InChIKeyAQXOCIBBIYACHZ-UHFFFAOYSA-N
MW370.92 g/mol
LogP0.93
Rot. Bonds9

About 4-(methylsulfonylmethyl)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride

4-(methylsulfonylmethyl)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride (PubChem CID 120715832) has the molecular formula C13H23ClN2O4S2 and a molecular weight of 370.92 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
PubChem CID120715832
Molecular FormulaC13H23ClN2O4S2
Molecular Weight370.92 g/mol
Exact Mass370.08
IUPAC Name4-(methylsulfonylmethyl)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1ccc(CS(C)(=O)=O)cc1.Cl
InChIInChI=1S/C13H22N2O4S2.ClH/c1-3-8-14-9-10-15-21(18,19)13-6-4-12(5-7-13)11-20(2,16)17;/h4-7,14-15H,3,8-11H2,1-2H3;1H
InChIKeyAQXOCIBBIYACHZ-UHFFFAOYSA-N
XLogP0.93
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-propyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716159
N-ethyl-4-(methylsulfonylmethyl)benzenesulfonamide
CID 160796965
4-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663692
3,4-diethyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716186
1-(4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide;hydrochloride
CID 120716079
4-(2-methylpropoxy)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120715981
3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716059
N-(2-amino-2-ethylbutyl)-4-(methylsulfonylmethyl)benzenesulfonamide
CID 119990095
3,4-difluoro-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663879
N-[4-[2-(propylamino)ethylsulfamoyl]phenyl]propanamide
CID 120715921
N-(2-methylsulfanylethyl)-4-[2-(propylamino)ethyl]benzenesulfonamide
CID 106063705
1-phenyl-N-[2-(propylamino)ethyl]methanesulfonamide
CID 55100444

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-(methylsulfonylmethyl)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride (CID 120715832) is 4-(methylsulfonylmethyl)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-(methylsulfonylmethyl)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-(methylsulfonylmethyl)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride is CCCNCCNS(=O)(=O)c1ccc(CS(C)(=O)=O)cc1.Cl.
What is the InChIKey of 4-(methylsulfonylmethyl)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is AQXOCIBBIYACHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2.ClH/c1-3-8-14-9-10-15-21(18,19)13-6-4-12(5-7-13)11-20(2,16)17;/h4-7,14-15H,3,8-11H2,1-2H3;1H.
What are the key properties of 4-(methylsulfonylmethyl)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
4-(methylsulfonylmethyl)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 370.92 g/mol, XLogP of 0.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120715832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).