1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole

C17H16ClFN4O2S — CID 1469529

IUPAC1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole
SMILESO=S(=O)(c1ccc(Cl)c(F)c1)N1CCC(n2nnc3ccccc32)CC1
InChIInChI=1S/C17H16ClFN4O2S/c18-14-6-5-13(11-15(14)19)26(24,25)22-9-7-12(8-10-22)23-17-4-2-1-3-16(17)20-21-23/h1-6,11-12H,7-10H2
InChIKeyVRDLTLRSSWNNSM-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.25
Rot. Bonds3

About 1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole

1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole (PubChem CID 1469529) has the molecular formula C17H16ClFN4O2S and a molecular weight of 394.86 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole.

Molecular Properties

Compound Name1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole
PubChem CID1469529
Molecular FormulaC17H16ClFN4O2S
Molecular Weight394.86 g/mol
Exact Mass394.07
IUPAC Name1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole
SMILESO=S(=O)(c1ccc(Cl)c(F)c1)N1CCC(n2nnc3ccccc32)CC1
InChIInChI=1S/C17H16ClFN4O2S/c18-14-6-5-13(11-15(14)19)26(24,25)22-9-7-12(8-10-22)23-17-4-2-1-3-16(17)20-21-23/h1-6,11-12H,7-10H2
InChIKeyVRDLTLRSSWNNSM-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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole?
The IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole (CID 1469529) is 1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole.
What is the SMILES notation for 1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole?
The canonical SMILES for 1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole is O=S(=O)(c1ccc(Cl)c(F)c1)N1CCC(n2nnc3ccccc32)CC1.
What is the InChIKey of 1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole?
The InChIKey is VRDLTLRSSWNNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O2S/c18-14-6-5-13(11-15(14)19)26(24,25)22-9-7-12(8-10-22)23-17-4-2-1-3-16(17)20-21-23/h1-6,11-12H,7-10H2.
What are the key properties of 1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole?
1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole 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-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole is sourced from PubChem (CID 1469529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).