1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2,4,5-trifluorophenyl)sulfonylpiperazine

C18H17F3N2O6S2 — CID 25243716

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2,4,5-trifluorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C18H17F3N2O6S2/c19-13-10-15(21)18(11-14(13)20)31(26,27)23-5-3-22(4-6-23)30(24,25)12-1-2-16-17(9-12)29-8-7-28-16/h1-2,9-11H,3-8H2
InChIKeyFBNCSUZBGQASMG-UHFFFAOYSA-N
MW478.47 g/mol
LogP1.57
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2,4,5-trifluorophenyl)sulfonylpiperazine

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2,4,5-trifluorophenyl)sulfonylpiperazine (PubChem CID 25243716) has the molecular formula C18H17F3N2O6S2 and a molecular weight of 478.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2,4,5-trifluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2,4,5-trifluorophenyl)sulfonylpiperazine
PubChem CID25243716
Molecular FormulaC18H17F3N2O6S2
Molecular Weight478.47 g/mol
Exact Mass478.05
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2,4,5-trifluorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C18H17F3N2O6S2/c19-13-10-15(21)18(11-14(13)20)31(26,27)23-5-3-22(4-6-23)30(24,25)12-1-2-16-17(9-12)29-8-7-28-16/h1-2,9-11H,3-8H2
InChIKeyFBNCSUZBGQASMG-UHFFFAOYSA-N
XLogP1.57
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2,4,5-trifluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2,4,5-trifluorophenyl)sulfonylpiperazine (CID 25243716) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2,4,5-trifluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2,4,5-trifluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2,4,5-trifluorophenyl)sulfonylpiperazine is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cc(F)c(F)cc2F)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2,4,5-trifluorophenyl)sulfonylpiperazine?
The InChIKey is FBNCSUZBGQASMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O6S2/c19-13-10-15(21)18(11-14(13)20)31(26,27)23-5-3-22(4-6-23)30(24,25)12-1-2-16-17(9-12)29-8-7-28-16/h1-2,9-11H,3-8H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2,4,5-trifluorophenyl)sulfonylpiperazine?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2,4,5-trifluorophenyl)sulfonylpiperazine has a molecular weight of 478.47 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2,4,5-trifluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 25243716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).