N-[3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide

C21H28ClFN3O3S+ — CID 42388898

IUPACN-[3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCC[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1F
InChIInChI=1S/C21H27ClFN3O3S/c1-2-29-21-9-8-19(16-20(21)23)30(27,28)24-10-3-11-25-12-14-26(15-13-25)18-6-4-17(22)5-7-18/h4-9,16,24H,2-3,10-15H2,1H3/p+1
InChIKeySFQMJMKMZBZCHA-UHFFFAOYSA-O
MW456.99 g/mol
LogP1.95
Rot. Bonds9

About N-[3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide

N-[3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide (PubChem CID 42388898) has the molecular formula C21H28ClFN3O3S+ and a molecular weight of 456.99 g/mol. Its IUPAC name is N-[3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide
PubChem CID42388898
Molecular FormulaC21H28ClFN3O3S+
Molecular Weight456.99 g/mol
Exact Mass456.15
IUPAC NameN-[3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCC[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1F
InChIInChI=1S/C21H27ClFN3O3S/c1-2-29-21-9-8-19(16-20(21)23)30(27,28)24-10-3-11-25-12-14-26(15-13-25)18-6-4-17(22)5-7-18/h4-9,16,24H,2-3,10-15H2,1H3/p+1
InChIKeySFQMJMKMZBZCHA-UHFFFAOYSA-O
XLogP1.95
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.99
LogP ≤ 51.95
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

N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide
CID 42388899
4-ethoxy-3-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide
CID 16890649
3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8843325
4-ethoxy-3-fluoro-N-(3-methoxypropyl)benzenesulfonamide
CID 110758038
4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42389063
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide
CID 42388861
3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16891167
4-ethoxy-3-methyl-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16891183
4-ethoxy-3-fluoro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 42268240
4-ethoxy-3-methyl-N-[3-(4-morpholin-4-ylphenyl)propyl]benzenesulfonamide
CID 16891028
4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8843143
4-ethoxy-3-fluoro-N-[2-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 110758068

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide (CID 42388898) is N-[3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCC[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1F.
What is the InChIKey of N-[3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The InChIKey is SFQMJMKMZBZCHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27ClFN3O3S/c1-2-29-21-9-8-19(16-20(21)23)30(27,28)24-10-3-11-25-12-14-26(15-13-25)18-6-4-17(22)5-7-18/h4-9,16,24H,2-3,10-15H2,1H3/p+1.
What are the key properties of N-[3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide?
N-[3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide has a molecular weight of 456.99 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide is sourced from PubChem (CID 42388898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).