3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide

C13H19BrN2O3S — CID 82921916

IUPAC3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCCCN2CCCC2)c(Br)c1
InChIInChI=1S/C13H19BrN2O3S/c14-12-10-11(20(15,17)18)4-5-13(12)19-9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9H2,(H2,15,17,18)
InChIKeyQRFNARPXDAYHLO-UHFFFAOYSA-N
MW363.28 g/mol
LogP1.96
Rot. Bonds6

About 3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide

3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide (PubChem CID 82921916) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
PubChem CID82921916
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCCCN2CCCC2)c(Br)c1
InChIInChI=1S/C13H19BrN2O3S/c14-12-10-11(20(15,17)18)4-5-13(12)19-9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9H2,(H2,15,17,18)
InChIKeyQRFNARPXDAYHLO-UHFFFAOYSA-N
XLogP1.96
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 82921881
1-[3-(2-bromo-4-methylphenoxy)propyl]pyrrolidine
CID 2299479
3-bromo-4-nonoxybenzenesulfonamide
CID 43342292
3-bromo-4-(3-phenylpropoxy)benzenesulfonamide
CID 43342283
1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
3-(2-bromo-4-sulfamoylphenoxy)propanoic acid
CID 43164341
3-bromo-4-hept-6-enoxybenzenesulfonamide
CID 107007678
3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid
CID 76983109
1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid
CID 2922843
N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide
CID 134057435
4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide
CID 177234136
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide?
The IUPAC name of 3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide (CID 82921916) is 3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide is NS(=O)(=O)c1ccc(OCCCN2CCCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide?
The InChIKey is QRFNARPXDAYHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c14-12-10-11(20(15,17)18)4-5-13(12)19-9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9H2,(H2,15,17,18).
What are the key properties of 3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide?
3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide has a molecular weight of 363.28 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide is sourced from PubChem (CID 82921916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).