1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-5-fluorobenzotriazole

C17H16ClFN4O2S — CID 1469808

IUPAC1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-5-fluorobenzotriazole
SMILESO=S(=O)(c1ccccc1Cl)N1CCC(n2nnc3cc(F)ccc32)CC1
InChIInChI=1S/C17H16ClFN4O2S/c18-14-3-1-2-4-17(14)26(24,25)22-9-7-13(8-10-22)23-16-6-5-12(19)11-15(16)20-21-23/h1-6,11,13H,7-10H2
InChIKeyILXOZPQPJFGART-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.25
Rot. Bonds3

About 1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-5-fluorobenzotriazole

1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-5-fluorobenzotriazole (PubChem CID 1469808) has the molecular formula C17H16ClFN4O2S and a molecular weight of 394.86 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-5-fluorobenzotriazole.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-5-fluorobenzotriazole
PubChem CID1469808
Molecular FormulaC17H16ClFN4O2S
Molecular Weight394.86 g/mol
Exact Mass394.07
IUPAC Name1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-5-fluorobenzotriazole
SMILESO=S(=O)(c1ccccc1Cl)N1CCC(n2nnc3cc(F)ccc32)CC1
InChIInChI=1S/C17H16ClFN4O2S/c18-14-3-1-2-4-17(14)26(24,25)22-9-7-13(8-10-22)23-16-6-5-12(19)11-15(16)20-21-23/h1-6,11,13H,7-10H2
InChIKeyILXOZPQPJFGART-UHFFFAOYSA-N
XLogP3.25
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 644899
CID 644899
CID 656111
CID 656111
CID 1469803
CID 1469803
CID 23607742
CID 23607742
CID 1469572
CID 1469572
CID 1469585
CID 1469585
CID 1469529
CID 1469529
CID 1469578
CID 1469578
CID 1469579
CID 1469579
CID 1469696
CID 1469696
CID 1469804
CID 1469804
CID 1469806
CID 1469806

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-5-fluorobenzotriazole?
The IUPAC name of 1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-5-fluorobenzotriazole (CID 1469808) is 1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-5-fluorobenzotriazole.
What is the SMILES notation for 1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-5-fluorobenzotriazole?
The canonical SMILES for 1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-5-fluorobenzotriazole is O=S(=O)(c1ccccc1Cl)N1CCC(n2nnc3cc(F)ccc32)CC1.
What is the InChIKey of 1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-5-fluorobenzotriazole?
The InChIKey is ILXOZPQPJFGART-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O2S/c18-14-3-1-2-4-17(14)26(24,25)22-9-7-13(8-10-22)23-16-6-5-12(19)11-15(16)20-21-23/h1-6,11,13H,7-10H2.
What are the key properties of 1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-5-fluorobenzotriazole?
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-5-fluorobenzotriazole has a molecular weight of 394.86 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-5-fluorobenzotriazole is sourced from PubChem (CID 1469808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).