2-bromo-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide

C13H20BrN2O3S+ — CID 8716697

IUPAC2-bromo-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCC[NH+]1CCOCC1)c1ccccc1Br
InChIInChI=1S/C13H19BrN2O3S/c14-12-4-1-2-5-13(12)20(17,18)15-6-3-7-16-8-10-19-11-9-16/h1-2,4-5,15H,3,6-11H2/p+1
InChIKeySCCIIXLUHDSYCO-UHFFFAOYSA-O
MW364.29 g/mol
LogP0.03
Rot. Bonds6

About 2-bromo-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide

2-bromo-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide (PubChem CID 8716697) has the molecular formula C13H20BrN2O3S+ and a molecular weight of 364.29 g/mol. Its IUPAC name is 2-bromo-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide
PubChem CID8716697
Molecular FormulaC13H20BrN2O3S+
Molecular Weight364.29 g/mol
Exact Mass363.04
IUPAC Name2-bromo-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCC[NH+]1CCOCC1)c1ccccc1Br
InChIInChI=1S/C13H19BrN2O3S/c14-12-4-1-2-5-13(12)20(17,18)15-6-3-7-16-8-10-19-11-9-16/h1-2,4-5,15H,3,6-11H2/p+1
InChIKeySCCIIXLUHDSYCO-UHFFFAOYSA-O
XLogP0.03
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 50.03
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
2,6-dichloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide
CID 2120798
2-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide
CID 7850818
2-bromo-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 51076370
2-bromo-N-pent-4-ynylbenzenesulfonamide
CID 103698102
2-bromo-N-[(3S)-3-hydroxy-3-(oxan-4-yl)propyl]benzenesulfonamide
CID 99997005
2-bromo-N-[2-(cyclopropylamino)ethyl]benzenesulfonamide
CID 55100980
5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide
CID 6978351
2,4,5-trimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide
CID 7381126
2-bromo-N-[3-(2-chloroethoxy)propyl]benzenesulfonamide
CID 114171204
5-bromo-2-methyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8843314
2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
CID 21091779

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide (CID 8716697) is 2-bromo-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide is O=S(=O)(NCCC[NH+]1CCOCC1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide?
The InChIKey is SCCIIXLUHDSYCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19BrN2O3S/c14-12-4-1-2-5-13(12)20(17,18)15-6-3-7-16-8-10-19-11-9-16/h1-2,4-5,15H,3,6-11H2/p+1.
What are the key properties of 2-bromo-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide?
2-bromo-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide has a molecular weight of 364.29 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 8716697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).