6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-fluorophenyl)methoxy]benzotriazole

C20H23FN4O3S — CID 7714298

IUPAC6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-fluorophenyl)methoxy]benzotriazole
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3nnn(OCc4ccccc4F)c3c2)C1
InChIInChI=1S/C20H23FN4O3S/c1-14-9-15(2)12-24(11-14)29(26,27)17-7-8-19-20(10-17)25(23-22-19)28-13-16-5-3-4-6-18(16)21/h3-8,10,14-15H,9,11-13H2,1-2H3/t14-,15+
InChIKeyWHKMYMPMRQSKCH-GASCZTMLSA-N
MW418.49 g/mol
LogP2.87
Rot. Bonds5

About 6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-fluorophenyl)methoxy]benzotriazole

6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-fluorophenyl)methoxy]benzotriazole (PubChem CID 7714298) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is 6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-fluorophenyl)methoxy]benzotriazole.

Molecular Properties

Compound Name6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-fluorophenyl)methoxy]benzotriazole
PubChem CID7714298
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC Name6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-fluorophenyl)methoxy]benzotriazole
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3nnn(OCc4ccccc4F)c3c2)C1
InChIInChI=1S/C20H23FN4O3S/c1-14-9-15(2)12-24(11-14)29(26,27)17-7-8-19-20(10-17)25(23-22-19)28-13-16-5-3-4-6-18(16)21/h3-8,10,14-15H,9,11-13H2,1-2H3/t14-,15+
InChIKeyWHKMYMPMRQSKCH-GASCZTMLSA-N
XLogP2.87
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-fluorophenyl)methoxy]benzotriazole?
The IUPAC name of 6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-fluorophenyl)methoxy]benzotriazole (CID 7714298) is 6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-fluorophenyl)methoxy]benzotriazole.
What is the SMILES notation for 6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-fluorophenyl)methoxy]benzotriazole?
The canonical SMILES for 6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-fluorophenyl)methoxy]benzotriazole is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3nnn(OCc4ccccc4F)c3c2)C1.
What is the InChIKey of 6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-fluorophenyl)methoxy]benzotriazole?
The InChIKey is WHKMYMPMRQSKCH-GASCZTMLSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c1-14-9-15(2)12-24(11-14)29(26,27)17-7-8-19-20(10-17)25(23-22-19)28-13-16-5-3-4-6-18(16)21/h3-8,10,14-15H,9,11-13H2,1-2H3/t14-,15+.
What are the key properties of 6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-fluorophenyl)methoxy]benzotriazole?
6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-fluorophenyl)methoxy]benzotriazole has a molecular weight of 418.49 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-fluorophenyl)methoxy]benzotriazole is sourced from PubChem (CID 7714298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).