1-[(3-fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole

C18H19FN4O3S — CID 4793934

IUPAC1-[(3-fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole
SMILESO=S(=O)(c1ccc2nnn(OCc3cccc(F)c3)c2c1)N1CCCCC1
InChIInChI=1S/C18H19FN4O3S/c19-15-6-4-5-14(11-15)13-26-23-18-12-16(7-8-17(18)20-21-23)27(24,25)22-9-2-1-3-10-22/h4-8,11-12H,1-3,9-10,13H2
InChIKeyVVKMQHOVOISSSK-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.37
Rot. Bonds5

About 1-[(3-fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole

1-[(3-fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole (PubChem CID 4793934) has the molecular formula C18H19FN4O3S and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole
PubChem CID4793934
Molecular FormulaC18H19FN4O3S
Molecular Weight390.44 g/mol
Exact Mass390.12
IUPAC Name1-[(3-fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole
SMILESO=S(=O)(c1ccc2nnn(OCc3cccc(F)c3)c2c1)N1CCCCC1
InChIInChI=1S/C18H19FN4O3S/c19-15-6-4-5-14(11-15)13-26-23-18-12-16(7-8-17(18)20-21-23)27(24,25)22-9-2-1-3-10-22/h4-8,11-12H,1-3,9-10,13H2
InChIKeyVVKMQHOVOISSSK-UHFFFAOYSA-N
XLogP2.37
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole?
The IUPAC name of 1-[(3-fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole (CID 4793934) is 1-[(3-fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole.
What is the SMILES notation for 1-[(3-fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole?
The canonical SMILES for 1-[(3-fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole is O=S(=O)(c1ccc2nnn(OCc3cccc(F)c3)c2c1)N1CCCCC1.
What is the InChIKey of 1-[(3-fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole?
The InChIKey is VVKMQHOVOISSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3S/c19-15-6-4-5-14(11-15)13-26-23-18-12-16(7-8-17(18)20-21-23)27(24,25)22-9-2-1-3-10-22/h4-8,11-12H,1-3,9-10,13H2.
What are the key properties of 1-[(3-fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole?
1-[(3-fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole has a molecular weight of 390.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole is sourced from PubChem (CID 4793934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).