5-[(2R)-1,1-dideuterio-2-[[1,1-dideuterio-2-[2,3,4,5-tetradeuterio-6-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-(trideuteriomethoxy)benzenesulfonamide

C20H28N2O5S — CID 46840850

IUPAC5-[(2R)-1,1-dideuterio-2-[[1,1-dideuterio-2-[2,3,4,5-tetradeuterio-6-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-(trideuteriomethoxy)benzenesulfonamide
SMILES[2H]c1c([2H])c([2H])c(OC([2H])([2H])C([2H])([2H])[2H])c(OCC([2H])([2H])N[C@H](C)C([2H])([2H])c2ccc(OC([2H])([2H])[2H])c(S(N)(=O)=O)c2)c1[2H]
InChIInChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1/i1D3,3D3,4D2,5D,6D,7D,8D,11D2,13D2
InChIKeyDRHKJLXJIQTDTD-VQQYMGMRSA-N
MW424.62 g/mol
LogP2.34
Rot. Bonds13

About 5-[(2R)-1,1-dideuterio-2-[[1,1-dideuterio-2-[2,3,4,5-tetradeuterio-6-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-(trideuteriomethoxy)benzenesulfonamide

5-[(2R)-1,1-dideuterio-2-[[1,1-dideuterio-2-[2,3,4,5-tetradeuterio-6-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-(trideuteriomethoxy)benzenesulfonamide (PubChem CID 46840850) has the molecular formula C20H28N2O5S and a molecular weight of 424.62 g/mol. Its IUPAC name is 5-[(2R)-1,1-dideuterio-2-[[1,1-dideuterio-2-[2,3,4,5-tetradeuterio-6-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-(trideuteriomethoxy)benzenesulfonamide.

Molecular Properties

Compound Name5-[(2R)-1,1-dideuterio-2-[[1,1-dideuterio-2-[2,3,4,5-tetradeuterio-6-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-(trideuteriomethoxy)benzenesulfonamide
PubChem CID46840850
Molecular FormulaC20H28N2O5S
Molecular Weight424.62 g/mol
Exact Mass424.27
IUPAC Name5-[(2R)-1,1-dideuterio-2-[[1,1-dideuterio-2-[2,3,4,5-tetradeuterio-6-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-(trideuteriomethoxy)benzenesulfonamide
SMILES[2H]c1c([2H])c([2H])c(OC([2H])([2H])C([2H])([2H])[2H])c(OCC([2H])([2H])N[C@H](C)C([2H])([2H])c2ccc(OC([2H])([2H])[2H])c(S(N)(=O)=O)c2)c1[2H]
InChIInChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1/i1D3,3D3,4D2,5D,6D,7D,8D,11D2,13D2
InChIKeyDRHKJLXJIQTDTD-VQQYMGMRSA-N
XLogP2.34
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.62
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(2R)-1,1-dideuterio-2-[[1,1-dideuterio-2-[2,3,4,5-tetradeuterio-6-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-(trideuteriomethoxy)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1,1-dideuterio-2-[[1,1-dideuterio-2-[2,3,4,5-tetradeuterio-6-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-(trideuteriomethoxy)benzenesulfonamide?
The IUPAC name of 5-[(2R)-1,1-dideuterio-2-[[1,1-dideuterio-2-[2,3,4,5-tetradeuterio-6-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-(trideuteriomethoxy)benzenesulfonamide (CID 46840850) is 5-[(2R)-1,1-dideuterio-2-[[1,1-dideuterio-2-[2,3,4,5-tetradeuterio-6-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-(trideuteriomethoxy)benzenesulfonamide.
What is the SMILES notation for 5-[(2R)-1,1-dideuterio-2-[[1,1-dideuterio-2-[2,3,4,5-tetradeuterio-6-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-(trideuteriomethoxy)benzenesulfonamide?
The canonical SMILES for 5-[(2R)-1,1-dideuterio-2-[[1,1-dideuterio-2-[2,3,4,5-tetradeuterio-6-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-(trideuteriomethoxy)benzenesulfonamide is [2H]c1c([2H])c([2H])c(OC([2H])([2H])C([2H])([2H])[2H])c(OCC([2H])([2H])N[C@H](C)C([2H])([2H])c2ccc(OC([2H])([2H])[2H])c(S(N)(=O)=O)c2)c1[2H].
What is the InChIKey of 5-[(2R)-1,1-dideuterio-2-[[1,1-dideuterio-2-[2,3,4,5-tetradeuterio-6-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-(trideuteriomethoxy)benzenesulfonamide?
The InChIKey is DRHKJLXJIQTDTD-VQQYMGMRSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1/i1D3,3D3,4D2,5D,6D,7D,8D,11D2,13D2.
What are the key properties of 5-[(2R)-1,1-dideuterio-2-[[1,1-dideuterio-2-[2,3,4,5-tetradeuterio-6-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-(trideuteriomethoxy)benzenesulfonamide?
5-[(2R)-1,1-dideuterio-2-[[1,1-dideuterio-2-[2,3,4,5-tetradeuterio-6-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-(trideuteriomethoxy)benzenesulfonamide has a molecular weight of 424.62 g/mol, XLogP of 2.34, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1,1-dideuterio-2-[[1,1-dideuterio-2-[2,3,4,5-tetradeuterio-6-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-(trideuteriomethoxy)benzenesulfonamide is sourced from PubChem (CID 46840850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).