2,6-dichloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide

C13H19Cl2N2O3S+ — CID 2120798

IUPAC2,6-dichloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCC[NH+]1CCOCC1)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H18Cl2N2O3S/c14-11-3-1-4-12(15)13(11)21(18,19)16-5-2-6-17-7-9-20-10-8-17/h1,3-4,16H,2,5-10H2/p+1
InChIKeyIEJOVKRJWLQTDP-UHFFFAOYSA-O
MW354.28 g/mol
LogP0.58
Rot. Bonds6

About 2,6-dichloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide

2,6-dichloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide (PubChem CID 2120798) has the molecular formula C13H19Cl2N2O3S+ and a molecular weight of 354.28 g/mol. Its IUPAC name is 2,6-dichloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide
PubChem CID2120798
Molecular FormulaC13H19Cl2N2O3S+
Molecular Weight354.28 g/mol
Exact Mass353.05
IUPAC Name2,6-dichloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCC[NH+]1CCOCC1)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H18Cl2N2O3S/c14-11-3-1-4-12(15)13(11)21(18,19)16-5-2-6-17-7-9-20-10-8-17/h1,3-4,16H,2,5-10H2/p+1
InChIKeyIEJOVKRJWLQTDP-UHFFFAOYSA-O
XLogP0.58
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-chloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide
CID 8025065
2-bromo-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide
CID 8716697
2,6-dichloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606022
N-(4-aminobutyl)-2,6-dichlorobenzenesulfonamide;hydrochloride
CID 120583800
2-chloro-5-(2-morpholin-4-ium-4-ylethylsulfamoyl)benzoate
CID 2348902
N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 4560728
3-chloro-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]benzenesulfonamide
CID 8824103
2-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide
CID 7850818
3-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid
CID 697936
2-[(2,6-dichlorophenyl)sulfonylamino]ethyl-dimethylazanium
CID 2128469
2,6-dichloro-N-[3-(oxolan-2-ylmethoxy)propyl]benzenesulfonamide
CID 24511243
2,6-dichloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723410

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide (CID 2120798) is 2,6-dichloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide is O=S(=O)(NCCC[NH+]1CCOCC1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide?
The InChIKey is IEJOVKRJWLQTDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18Cl2N2O3S/c14-11-3-1-4-12(15)13(11)21(18,19)16-5-2-6-17-7-9-20-10-8-17/h1,3-4,16H,2,5-10H2/p+1.
What are the key properties of 2,6-dichloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide?
2,6-dichloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide has a molecular weight of 354.28 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 2120798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).