2-methoxy-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]benzenesulfonamide

C20H25F3N2O5S — CID 24897950

IUPAC2-methoxy-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]benzenesulfonamide
SMILESCOc1ccc(C[C@@H](C)NCCOc2ccccc2OCC(F)(F)F)cc1S(N)(=O)=O
InChIInChI=1S/C20H25F3N2O5S/c1-14(11-15-7-8-18(28-2)19(12-15)31(24,26)27)25-9-10-29-16-5-3-4-6-17(16)30-13-20(21,22)23/h3-8,12,14,25H,9-11,13H2,1-2H3,(H2,24,26,27)/t14-/m1/s1
InChIKeyCPWQIBJELMVKCH-CQSZACIVSA-N
MW462.49 g/mol
LogP2.88
Rot. Bonds11

About 2-methoxy-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]benzenesulfonamide

2-methoxy-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]benzenesulfonamide (PubChem CID 24897950) has the molecular formula C20H25F3N2O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-methoxy-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]benzenesulfonamide
PubChem CID24897950
Molecular FormulaC20H25F3N2O5S
Molecular Weight462.49 g/mol
Exact Mass462.14
IUPAC Name2-methoxy-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]benzenesulfonamide
SMILESCOc1ccc(C[C@@H](C)NCCOc2ccccc2OCC(F)(F)F)cc1S(N)(=O)=O
InChIInChI=1S/C20H25F3N2O5S/c1-14(11-15-7-8-18(28-2)19(12-15)31(24,26)27)25-9-10-29-16-5-3-4-6-17(16)30-13-20(21,22)23/h3-8,12,14,25H,9-11,13H2,1-2H3,(H2,24,26,27)/t14-/m1/s1
InChIKeyCPWQIBJELMVKCH-CQSZACIVSA-N
XLogP2.88
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-methoxy-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]benzenesulfonamide (CID 24897950) is 2-methoxy-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]benzenesulfonamide is COc1ccc(C[C@@H](C)NCCOc2ccccc2OCC(F)(F)F)cc1S(N)(=O)=O.
What is the InChIKey of 2-methoxy-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]benzenesulfonamide?
The InChIKey is CPWQIBJELMVKCH-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25F3N2O5S/c1-14(11-15-7-8-18(28-2)19(12-15)31(24,26)27)25-9-10-29-16-5-3-4-6-17(16)30-13-20(21,22)23/h3-8,12,14,25H,9-11,13H2,1-2H3,(H2,24,26,27)/t14-/m1/s1.
What are the key properties of 2-methoxy-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]benzenesulfonamide?
2-methoxy-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]benzenesulfonamide has a molecular weight of 462.49 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]benzenesulfonamide is sourced from PubChem (CID 24897950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).