3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide

C17H29N2O4S+ — CID 8843325

IUPAC3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCC[NH+]2CCCC2)cc1OCC
InChIInChI=1S/C17H28N2O4S/c1-3-22-16-9-8-15(14-17(16)23-4-2)24(20,21)18-10-7-13-19-11-5-6-12-19/h8-9,14,18H,3-7,10-13H2,1-2H3/p+1
InChIKeyXKIYAHMQKDJCOE-UHFFFAOYSA-O
MW357.50 g/mol
LogP0.83
Rot. Bonds10

About 3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide

3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide (PubChem CID 8843325) has the molecular formula C17H29N2O4S+ and a molecular weight of 357.50 g/mol. Its IUPAC name is 3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
PubChem CID8843325
Molecular FormulaC17H29N2O4S+
Molecular Weight357.50 g/mol
Exact Mass357.18
IUPAC Name3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCC[NH+]2CCCC2)cc1OCC
InChIInChI=1S/C17H28N2O4S/c1-3-22-16-9-8-15(14-17(16)23-4-2)24(20,21)18-10-7-13-19-11-5-6-12-19/h8-9,14,18H,3-7,10-13H2,1-2H3/p+1
InChIKeyXKIYAHMQKDJCOE-UHFFFAOYSA-O
XLogP0.83
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8843143
N-butyl-3,4-diethoxybenzenesulfonamide
CID 40747179
3,4-diethoxy-N-(3-ethoxypropyl)benzenesulfonamide
CID 9173625
N-(3-aminopropyl)-3,4-diethoxybenzenesulfonamide;hydrochloride
CID 119962102
4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8823973
N-[3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide
CID 42388898
5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide
CID 9209536
4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 8823983
N-(3-aminobutyl)-3,4-diethoxybenzenesulfonamide;hydrochloride
CID 119972505
3,4-diethoxy-N-(3-hydroxybutyl)benzenesulfonamide
CID 64912288
N-cyclohexyl-3-[(3,4-diethoxyphenyl)sulfonylamino]propanamide
CID 55913304
4-chloro-3-ethoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 27245832

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide (CID 8843325) is 3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCC[NH+]2CCCC2)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide?
The InChIKey is XKIYAHMQKDJCOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H28N2O4S/c1-3-22-16-9-8-15(14-17(16)23-4-2)24(20,21)18-10-7-13-19-11-5-6-12-19/h8-9,14,18H,3-7,10-13H2,1-2H3/p+1.
What are the key properties of 3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide?
3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide has a molecular weight of 357.50 g/mol, XLogP of 0.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 8843325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).