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

C13H19BrClN2O3S+ — CID 8025065

IUPAC4-bromo-2-chloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCC[NH+]1CCOCC1)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H18BrClN2O3S/c14-11-2-3-13(12(15)10-11)21(18,19)16-4-1-5-17-6-8-20-9-7-17/h2-3,10,16H,1,4-9H2/p+1
InChIKeyFFFMEIBDHYFVPV-UHFFFAOYSA-O
MW398.73 g/mol
LogP0.69
Rot. Bonds6

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

4-bromo-2-chloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide (PubChem CID 8025065) has the molecular formula C13H19BrClN2O3S+ and a molecular weight of 398.73 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide
PubChem CID8025065
Molecular FormulaC13H19BrClN2O3S+
Molecular Weight398.73 g/mol
Exact Mass397.00
IUPAC Name4-bromo-2-chloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCC[NH+]1CCOCC1)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H18BrClN2O3S/c14-11-2-3-13(12(15)10-11)21(18,19)16-4-1-5-17-6-8-20-9-7-17/h2-3,10,16H,1,4-9H2/p+1
InChIKeyFFFMEIBDHYFVPV-UHFFFAOYSA-O
XLogP0.69
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.73
LogP ≤ 50.69
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

2-bromo-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide
CID 8716697
2,6-dichloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide
CID 2120798
4-bromo-N-(3-bromopropyl)-2-chlorobenzenesulfonamide
CID 43133710
5-bromo-2-methyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8843314
4-bromo-2-chloro-N-(4-methoxybutyl)benzenesulfonamide
CID 61073372
4-bromo-2-chloro-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 113238999
N-(4-azidobutyl)-4-bromo-2-chlorobenzenesulfonamide
CID 106387039
4-bromo-2-chloro-N-(3-ethenoxypropyl)benzenesulfonamide
CID 60640063
2,5-dichloro-4-methoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenesulfonamide
CID 6971852
4-bromo-2-chloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972468
N-(3-aminopropyl)-5-bromo-2-chlorobenzenesulfonamide
CID 119962290
2,4-dichloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 3801591

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-bromo-2-chloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide (CID 8025065) is 4-bromo-2-chloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-chloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2-chloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide is O=S(=O)(NCCC[NH+]1CCOCC1)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide?
The InChIKey is FFFMEIBDHYFVPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18BrClN2O3S/c14-11-2-3-13(12(15)10-11)21(18,19)16-4-1-5-17-6-8-20-9-7-17/h2-3,10,16H,1,4-9H2/p+1.
What are the key properties of 4-bromo-2-chloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide?
4-bromo-2-chloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide has a molecular weight of 398.73 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 8025065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).