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-[(4-Bromobenzene)sulfonyl]morpholine
CID 253128
4-Bromo-N-morpholinobenzenesulfonamide
CID 896933
4-((3-Bromophenyl)sulphonyl)morpholine
CID 3696002
N~2~-[(4-bromophenyl)sulfonyl]-N~2~-methyl-N~1~-[3-(4-morpholinyl)propyl]glycinamide
CID 2977526
4-bromo-N-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzenesulfonamide
CID 24979261
N-(3-morpholinopropyl)benzenesulfonamide
CID 262189
3-bromo-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]benzenesulfonamide
CID 52936636
3-bromo-N-(5-morpholin-4-ylpentyl)benzenesulfonamide
CID 52936637
N-(3-Morpholinopropyl)-4-iodobenzenesulphonamide
CID 3692330
4-(2,4-Dibromobenzenesulfonyl)morpholine
CID 1069780
4-((2,5-Dibromophenyl)sulfonyl)morpholine
CID 4453927
2-bromo-N-(2-methyl-2-morpholin-4-ylpropyl)benzenesulfonamide
CID 4825043

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).