1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole

C18H16ClF3N4O2S — CID 1469572

IUPAC1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C18H16ClF3N4O2S/c19-13-2-4-15(5-3-13)29(27,28)25-9-7-14(8-10-25)26-17-6-1-12(18(20,21)22)11-16(17)23-24-26/h1-6,11,14H,7-10H2
InChIKeyBORMDVUBIXSXPV-UHFFFAOYSA-N
MW444.87 g/mol
LogP4.13
Rot. Bonds3

About 1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole

1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole (PubChem CID 1469572) has the molecular formula C18H16ClF3N4O2S and a molecular weight of 444.87 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole
PubChem CID1469572
Molecular FormulaC18H16ClF3N4O2S
Molecular Weight444.87 g/mol
Exact Mass444.06
IUPAC Name1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C18H16ClF3N4O2S/c19-13-2-4-15(5-3-13)29(27,28)25-9-7-14(8-10-25)26-17-6-1-12(18(20,21)22)11-16(17)23-24-26/h1-6,11,14H,7-10H2
InChIKeyBORMDVUBIXSXPV-UHFFFAOYSA-N
XLogP4.13
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
The IUPAC name of 1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole (CID 1469572) is 1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole.
What is the SMILES notation for 1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
The canonical SMILES for 1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole is O=S(=O)(c1ccc(Cl)cc1)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of 1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
The InChIKey is BORMDVUBIXSXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O2S/c19-13-2-4-15(5-3-13)29(27,28)25-9-7-14(8-10-25)26-17-6-1-12(18(20,21)22)11-16(17)23-24-26/h1-6,11,14H,7-10H2.
What are the key properties of 1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole has a molecular weight of 444.87 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole is sourced from PubChem (CID 1469572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).