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

C21H27ClFN3O3S — CID 42388899

IUPACN-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCCN2CCN(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
InChIKeySFQMJMKMZBZCHA-UHFFFAOYSA-N
MW455.98 g/mol
LogP3.37
Rot. Bonds9

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

N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide (PubChem CID 42388899) has the molecular formula C21H27ClFN3O3S and a molecular weight of 455.98 g/mol. Its IUPAC name is N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide
PubChem CID42388899
Molecular FormulaC21H27ClFN3O3S
Molecular Weight455.98 g/mol
Exact Mass455.14
IUPAC NameN-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCCN2CCN(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
InChIKeySFQMJMKMZBZCHA-UHFFFAOYSA-N
XLogP3.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.98
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ium-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide
CID 42388898
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
4-ethoxy-3-fluoro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 42268240
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethylbenzenesulfonamide
CID 42388771
3-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzenesulfonamide
CID 42267989
4-ethoxy-3-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide
CID 16890649
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388817
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide
CID 42389477
4-ethoxy-3-fluoro-N-(3-methoxypropyl)benzenesulfonamide
CID 110758038
3,4-difluoro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42428630
2,5-dichloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42388791

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide (CID 42388899) is N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1F.
What is the InChIKey of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The InChIKey is SFQMJMKMZBZCHA-UHFFFAOYSA-N. 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.
What are the key properties of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide?
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide has a molecular weight of 455.98 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide is sourced from PubChem (CID 42388899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).