5-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-1-methylbenzotriazole

C17H21FN6O2S2 — CID 169128322

IUPAC5-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-1-methylbenzotriazole
SMILESCn1ccnc1SC[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)nnn3C)C[C@H]1F
InChIInChI=1S/C17H21FN6O2S2/c1-22-8-6-19-17(22)27-11-12-5-7-24(10-14(12)18)28(25,26)13-3-4-16-15(9-13)20-21-23(16)2/h3-4,6,8-9,12,14H,5,7,10-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyNBVGGCOUTOEDDG-GXTWGEPZSA-N
MW424.53 g/mol
LogP1.84
Rot. Bonds5

About 5-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-1-methylbenzotriazole

5-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-1-methylbenzotriazole (PubChem CID 169128322) has the molecular formula C17H21FN6O2S2 and a molecular weight of 424.53 g/mol. Its IUPAC name is 5-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-1-methylbenzotriazole.

Molecular Properties

Compound Name5-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-1-methylbenzotriazole
PubChem CID169128322
Molecular FormulaC17H21FN6O2S2
Molecular Weight424.53 g/mol
Exact Mass424.12
IUPAC Name5-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-1-methylbenzotriazole
SMILESCn1ccnc1SC[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)nnn3C)C[C@H]1F
InChIInChI=1S/C17H21FN6O2S2/c1-22-8-6-19-17(22)27-11-12-5-7-24(10-14(12)18)28(25,26)13-3-4-16-15(9-13)20-21-23(16)2/h3-4,6,8-9,12,14H,5,7,10-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyNBVGGCOUTOEDDG-GXTWGEPZSA-N
XLogP1.84
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-1-methylbenzotriazole?
The IUPAC name of 5-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-1-methylbenzotriazole (CID 169128322) is 5-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-1-methylbenzotriazole.
What is the SMILES notation for 5-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-1-methylbenzotriazole?
The canonical SMILES for 5-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-1-methylbenzotriazole is Cn1ccnc1SC[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)nnn3C)C[C@H]1F.
What is the InChIKey of 5-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-1-methylbenzotriazole?
The InChIKey is NBVGGCOUTOEDDG-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H21FN6O2S2/c1-22-8-6-19-17(22)27-11-12-5-7-24(10-14(12)18)28(25,26)13-3-4-16-15(9-13)20-21-23(16)2/h3-4,6,8-9,12,14H,5,7,10-11H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of 5-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-1-methylbenzotriazole?
5-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-1-methylbenzotriazole has a molecular weight of 424.53 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-1-methylbenzotriazole is sourced from PubChem (CID 169128322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).