4-methoxy-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide

C21H26F3N3O3S — CID 42635027

IUPAC4-methoxy-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H26F3N3O3S/c1-30-19-6-8-20(9-7-19)31(28,29)25-10-3-11-26-12-14-27(15-13-26)18-5-2-4-17(16-18)21(22,23)24/h2,4-9,16,25H,3,10-15H2,1H3
InChIKeyCKRQXBZZTZEABO-UHFFFAOYSA-N
MW457.52 g/mol
LogP3.20
Rot. Bonds8

About 4-methoxy-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide

4-methoxy-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide (PubChem CID 42635027) has the molecular formula C21H26F3N3O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-methoxy-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
PubChem CID42635027
Molecular FormulaC21H26F3N3O3S
Molecular Weight457.52 g/mol
Exact Mass457.16
IUPAC Name4-methoxy-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H26F3N3O3S/c1-30-19-6-8-20(9-7-19)31(28,29)25-10-3-11-26-12-14-27(15-13-26)18-5-2-4-17(16-18)21(22,23)24/h2,4-9,16,25H,3,10-15H2,1H3
InChIKeyCKRQXBZZTZEABO-UHFFFAOYSA-N
XLogP3.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide (CID 42635027) is 4-methoxy-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 4-methoxy-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide?
The InChIKey is CKRQXBZZTZEABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3S/c1-30-19-6-8-20(9-7-19)31(28,29)25-10-3-11-26-12-14-27(15-13-26)18-5-2-4-17(16-18)21(22,23)24/h2,4-9,16,25H,3,10-15H2,1H3.
What are the key properties of 4-methoxy-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide?
4-methoxy-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide has a molecular weight of 457.52 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 42635027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).