5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide

C14H22BrN2O3S+ — CID 9209536

IUPAC5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCC[NH+]1CCCC1
InChIInChI=1S/C14H21BrN2O3S/c1-2-20-13-6-5-12(15)11-14(13)21(18,19)16-7-10-17-8-3-4-9-17/h5-6,11,16H,2-4,7-10H2,1H3/p+1
InChIKeyNLPAOWKONCCPLO-UHFFFAOYSA-O
MW378.31 g/mol
LogP0.80
Rot. Bonds7

About 5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide

5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide (PubChem CID 9209536) has the molecular formula C14H22BrN2O3S+ and a molecular weight of 378.31 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide
PubChem CID9209536
Molecular FormulaC14H22BrN2O3S+
Molecular Weight378.31 g/mol
Exact Mass377.05
IUPAC Name5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCC[NH+]1CCCC1
InChIInChI=1S/C14H21BrN2O3S/c1-2-20-13-6-5-12(15)11-14(13)21(18,19)16-7-10-17-8-3-4-9-17/h5-6,11,16H,2-4,7-10H2,1H3/p+1
InChIKeyNLPAOWKONCCPLO-UHFFFAOYSA-O
XLogP0.80
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[2-(dimethylamino)ethyl]-2-ethoxybenzenesulfonamide
CID 2561925
5-bromo-2-methyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8843314
5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid
CID 62032156
3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8843325
5-bromo-2-ethoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 4830347
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide
CID 1294409
N-(2-aminocyclopropyl)-5-bromo-2-ethoxybenzenesulfonamide
CID 43596964
5-bromo-N-(2,5-dimethylphenyl)-2-ethoxybenzenesulfonamide
CID 8014730
1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium
CID 4280017
5-bromo-2-ethoxy-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122326681
5-bromo-2-ethoxy-N-(2-quinolin-8-ylethyl)benzenesulfonamide
CID 16615074
4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid
CID 81066148

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide (CID 9209536) is 5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide is CCOc1ccc(Br)cc1S(=O)(=O)NCC[NH+]1CCCC1.
What is the InChIKey of 5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide?
The InChIKey is NLPAOWKONCCPLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21BrN2O3S/c1-2-20-13-6-5-12(15)11-14(13)21(18,19)16-7-10-17-8-3-4-9-17/h5-6,11,16H,2-4,7-10H2,1H3/p+1.
What are the key properties of 5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide?
5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide has a molecular weight of 378.31 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 9209536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).