1-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluorobenzotriazole

C17H17FN4O2S — CID 1469803

IUPAC1-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluorobenzotriazole
SMILESO=S(=O)(c1ccccc1)N1CCC(n2nnc3cc(F)ccc32)CC1
InChIInChI=1S/C17H17FN4O2S/c18-13-6-7-17-16(12-13)19-20-22(17)14-8-10-21(11-9-14)25(23,24)15-4-2-1-3-5-15/h1-7,12,14H,8-11H2
InChIKeyRKWUIXWMPSXTHS-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.60
Rot. Bonds3

About 1-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluorobenzotriazole

1-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluorobenzotriazole (PubChem CID 1469803) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluorobenzotriazole.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluorobenzotriazole
PubChem CID1469803
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC Name1-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluorobenzotriazole
SMILESO=S(=O)(c1ccccc1)N1CCC(n2nnc3cc(F)ccc32)CC1
InChIInChI=1S/C17H17FN4O2S/c18-13-6-7-17-16(12-13)19-20-22(17)14-8-10-21(11-9-14)25(23,24)15-4-2-1-3-5-15/h1-7,12,14H,8-11H2
InChIKeyRKWUIXWMPSXTHS-UHFFFAOYSA-N
XLogP2.60
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluorobenzotriazole?
The IUPAC name of 1-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluorobenzotriazole (CID 1469803) is 1-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluorobenzotriazole.
What is the SMILES notation for 1-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluorobenzotriazole?
The canonical SMILES for 1-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluorobenzotriazole is O=S(=O)(c1ccccc1)N1CCC(n2nnc3cc(F)ccc32)CC1.
What is the InChIKey of 1-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluorobenzotriazole?
The InChIKey is RKWUIXWMPSXTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c18-13-6-7-17-16(12-13)19-20-22(17)14-8-10-21(11-9-14)25(23,24)15-4-2-1-3-5-15/h1-7,12,14H,8-11H2.
What are the key properties of 1-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluorobenzotriazole?
1-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluorobenzotriazole has a molecular weight of 360.41 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)piperidin-4-yl]-5-fluorobenzotriazole is sourced from PubChem (CID 1469803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).