1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine

C19H19F3N2O6S2 — CID 25243777

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H19F3N2O6S2/c20-19(21,22)14-2-1-3-15(12-14)31(25,26)23-6-8-24(9-7-23)32(27,28)16-4-5-17-18(13-16)30-11-10-29-17/h1-5,12-13H,6-11H2
InChIKeyZRBJORGEGBDMJS-UHFFFAOYSA-N
MW492.50 g/mol
LogP2.17
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine (PubChem CID 25243777) has the molecular formula C19H19F3N2O6S2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
PubChem CID25243777
Molecular FormulaC19H19F3N2O6S2
Molecular Weight492.50 g/mol
Exact Mass492.06
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H19F3N2O6S2/c20-19(21,22)14-2-1-3-15(12-14)31(25,26)23-6-8-24(9-7-23)32(27,28)16-4-5-17-18(13-16)30-11-10-29-17/h1-5,12-13H,6-11H2
InChIKeyZRBJORGEGBDMJS-UHFFFAOYSA-N
XLogP2.17
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 2674472
1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26870263
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
1-(2,6-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 113081310
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847
1-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 2098005
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole
CID 650819
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-thiazinane 1-oxide
CID 110721601
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-thiazinane 1,1-dioxide
CID 110721464
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine;hydrochloride
CID 2758366

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine (CID 25243777) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The InChIKey is ZRBJORGEGBDMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O6S2/c20-19(21,22)14-2-1-3-15(12-14)31(25,26)23-6-8-24(9-7-23)32(27,28)16-4-5-17-18(13-16)30-11-10-29-17/h1-5,12-13H,6-11H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine has a molecular weight of 492.50 g/mol, XLogP of 2.17, 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-[3-(trifluoromethyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 25243777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).