2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one

C19H20N2O3S2 — CID 2327953

IUPAC2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one
SMILESCc1ccc(-n2sc3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H20N2O3S2/c1-14-9-10-15(21-19(22)16-7-3-4-8-17(16)25-21)13-18(14)26(23,24)20-11-5-2-6-12-20/h3-4,7-10,13H,2,5-6,11-12H2,1H3
InChIKeyNKPYARCADGOZKH-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.54
Rot. Bonds3

About 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one

2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one (PubChem CID 2327953) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one
PubChem CID2327953
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC Name2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one
SMILESCc1ccc(-n2sc3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H20N2O3S2/c1-14-9-10-15(21-19(22)16-7-3-4-8-17(16)25-21)13-18(14)26(23,24)20-11-5-2-6-12-20/h3-4,7-10,13H,2,5-6,11-12H2,1H3
InChIKeyNKPYARCADGOZKH-UHFFFAOYSA-N
XLogP3.54
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one (CID 2327953) is 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one is Cc1ccc(-n2sc3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one?
The InChIKey is NKPYARCADGOZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-14-9-10-15(21-19(22)16-7-3-4-8-17(16)25-21)13-18(14)26(23,24)20-11-5-2-6-12-20/h3-4,7-10,13H,2,5-6,11-12H2,1H3.
What are the key properties of 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one?
2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one has a molecular weight of 388.51 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 2327953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).