5-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzotriazole

C19H22N4O2S — CID 1469687

IUPAC5-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzotriazole
SMILESCc1ccc(S(=O)(=O)N2CCC(n3nnc4cc(C)ccc43)CC2)cc1
InChIInChI=1S/C19H22N4O2S/c1-14-3-6-17(7-4-14)26(24,25)22-11-9-16(10-12-22)23-19-8-5-15(2)13-18(19)20-21-23/h3-8,13,16H,9-12H2,1-2H3
InChIKeyMBYMIQAVTWABTA-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.07
Rot. Bonds3

About 5-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzotriazole

5-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzotriazole (PubChem CID 1469687) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 5-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzotriazole.

Molecular Properties

Compound Name5-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzotriazole
PubChem CID1469687
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name5-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzotriazole
SMILESCc1ccc(S(=O)(=O)N2CCC(n3nnc4cc(C)ccc43)CC2)cc1
InChIInChI=1S/C19H22N4O2S/c1-14-3-6-17(7-4-14)26(24,25)22-11-9-16(10-12-22)23-19-8-5-15(2)13-18(19)20-21-23/h3-8,13,16H,9-12H2,1-2H3
InChIKeyMBYMIQAVTWABTA-UHFFFAOYSA-N
XLogP3.07
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzotriazole?
The IUPAC name of 5-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzotriazole (CID 1469687) is 5-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzotriazole.
What is the SMILES notation for 5-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzotriazole?
The canonical SMILES for 5-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzotriazole is Cc1ccc(S(=O)(=O)N2CCC(n3nnc4cc(C)ccc43)CC2)cc1.
What is the InChIKey of 5-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzotriazole?
The InChIKey is MBYMIQAVTWABTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-14-3-6-17(7-4-14)26(24,25)22-11-9-16(10-12-22)23-19-8-5-15(2)13-18(19)20-21-23/h3-8,13,16H,9-12H2,1-2H3.
What are the key properties of 5-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzotriazole?
5-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzotriazole has a molecular weight of 370.48 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzotriazole is sourced from PubChem (CID 1469687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).