4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide

C15H25N2O3S+ — CID 8843143

IUPAC4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCC[NH+]2CCCC2)cc1
InChIInChI=1S/C15H24N2O3S/c1-2-20-14-6-8-15(9-7-14)21(18,19)16-10-5-13-17-11-3-4-12-17/h6-9,16H,2-5,10-13H2,1H3/p+1
InChIKeyKRBWUUUGZYKLGH-UHFFFAOYSA-O
MW313.44 g/mol
LogP0.43
Rot. Bonds8

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

4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide (PubChem CID 8843143) has the molecular formula C15H25N2O3S+ and a molecular weight of 313.44 g/mol. Its IUPAC name is 4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
PubChem CID8843143
Molecular FormulaC15H25N2O3S+
Molecular Weight313.44 g/mol
Exact Mass313.16
IUPAC Name4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCC[NH+]2CCCC2)cc1
InChIInChI=1S/C15H24N2O3S/c1-2-20-14-6-8-15(9-7-14)21(18,19)16-10-5-13-17-11-3-4-12-17/h6-9,16H,2-5,10-13H2,1H3/p+1
InChIKeyKRBWUUUGZYKLGH-UHFFFAOYSA-O
XLogP0.43
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 50.43
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

3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8843325
4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8823973
N-[3-(dimethylamino)propyl]-4-ethoxybenzenesulfonamide
CID 4790143
4-ethoxy-N-(3-hydroxypropyl)benzenesulfonamide
CID 6460242
4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62657994
N-[2-(dimethylamino)ethyl]-4-ethoxybenzenesulfonamide
CID 7528966
6-[(4-ethoxyphenyl)sulfonylamino]hexanoic acid
CID 43237660
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
N-[2-(4-ethoxyphenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 40753909
4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 8823983
N-[2-(4-ethoxyphenoxy)ethyl]-4-fluorobenzenesulfonamide
CID 40753911
4-ethoxy-N-[3-(furan-2-yl)propyl]benzenesulfonamide
CID 53279766

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide (CID 8843143) is 4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCC[NH+]2CCCC2)cc1.
What is the InChIKey of 4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide?
The InChIKey is KRBWUUUGZYKLGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H24N2O3S/c1-2-20-14-6-8-15(9-7-14)21(18,19)16-10-5-13-17-11-3-4-12-17/h6-9,16H,2-5,10-13H2,1H3/p+1.
What are the key properties of 4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide?
4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide has a molecular weight of 313.44 g/mol, XLogP of 0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 8843143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).