1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

C21H22N4O2S2 — CID 2999985

IUPAC1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESCc1ccc(S(=O)(=O)N2CCCC(c3nnc4n3-c3ccccc3SC4)C2)cc1
InChIInChI=1S/C21H22N4O2S2/c1-15-8-10-17(11-9-15)29(26,27)24-12-4-5-16(13-24)21-23-22-20-14-28-19-7-3-2-6-18(19)25(20)21/h2-3,6-11,16H,4-5,12-14H2,1H3
InChIKeyZCBUWBFXMDMHPB-UHFFFAOYSA-N
MW426.57 g/mol
LogP3.75
Rot. Bonds3

About 1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (PubChem CID 2999985) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
PubChem CID2999985
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESCc1ccc(S(=O)(=O)N2CCCC(c3nnc4n3-c3ccccc3SC4)C2)cc1
InChIInChI=1S/C21H22N4O2S2/c1-15-8-10-17(11-9-15)29(26,27)24-12-4-5-16(13-24)21-23-22-20-14-28-19-7-3-2-6-18(19)25(20)21/h2-3,6-11,16H,4-5,12-14H2,1H3
InChIKeyZCBUWBFXMDMHPB-UHFFFAOYSA-N
XLogP3.75
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (CID 2999985) is 1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is Cc1ccc(S(=O)(=O)N2CCCC(c3nnc4n3-c3ccccc3SC4)C2)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The InChIKey is ZCBUWBFXMDMHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-15-8-10-17(11-9-15)29(26,27)24-12-4-5-16(13-24)21-23-22-20-14-28-19-7-3-2-6-18(19)25(20)21/h2-3,6-11,16H,4-5,12-14H2,1H3.
What are the key properties of 1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine has a molecular weight of 426.57 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is sourced from PubChem (CID 2999985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).