1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole

C20H19F3N4O4S — CID 650819

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C20H19F3N4O4S/c21-20(22,23)13-1-3-17-16(11-13)24-25-27(17)14-5-7-26(8-6-14)32(28,29)15-2-4-18-19(12-15)31-10-9-30-18/h1-4,11-12,14H,5-10H2
InChIKeyBBPYTIMGEDRPRJ-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.25
Rot. Bonds3

About 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole

1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole (PubChem CID 650819) has the molecular formula C20H19F3N4O4S and a molecular weight of 468.46 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole
PubChem CID650819
Molecular FormulaC20H19F3N4O4S
Molecular Weight468.46 g/mol
Exact Mass468.11
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C20H19F3N4O4S/c21-20(22,23)13-1-3-17-16(11-13)24-25-27(17)14-5-7-26(8-6-14)32(28,29)15-2-4-18-19(12-15)31-10-9-30-18/h1-4,11-12,14H,5-10H2
InChIKeyBBPYTIMGEDRPRJ-UHFFFAOYSA-N
XLogP3.25
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole (CID 650819) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
The InChIKey is BBPYTIMGEDRPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4S/c21-20(22,23)13-1-3-17-16(11-13)24-25-27(17)14-5-7-26(8-6-14)32(28,29)15-2-4-18-19(12-15)31-10-9-30-18/h1-4,11-12,14H,5-10H2.
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole has a molecular weight of 468.46 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)benzotriazole is sourced from PubChem (CID 650819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).