2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole

C20H22N2O4S2 — CID 55435590

IUPAC2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCCCC2c2nc3ccccc3s2)c1
InChIInChI=1S/C20H22N2O4S2/c1-25-14-10-11-17(26-2)19(13-14)28(23,24)22-12-6-5-8-16(22)20-21-15-7-3-4-9-18(15)27-20/h3-4,7,9-11,13,16H,5-6,8,12H2,1-2H3
InChIKeyMSTGGGOBBNZPSO-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.23
Rot. Bonds5

About 2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole

2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole (PubChem CID 55435590) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
PubChem CID55435590
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCCCC2c2nc3ccccc3s2)c1
InChIInChI=1S/C20H22N2O4S2/c1-25-14-10-11-17(26-2)19(13-14)28(23,24)22-12-6-5-8-16(22)20-21-15-7-3-4-9-18(15)27-20/h3-4,7,9-11,13,16H,5-6,8,12H2,1-2H3
InChIKeyMSTGGGOBBNZPSO-UHFFFAOYSA-N
XLogP4.23
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2-methoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 51249614
2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 3825006
2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 18270059
5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 24511540
2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 40746757
4-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 30747502
2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 40819293
2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
CID 8800412
2-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 125001964
5-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 50809417
5-[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 31791927
3-[(2R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 92893996

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole (CID 55435590) is 2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole is COc1ccc(OC)c(S(=O)(=O)N2CCCCC2c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole?
The InChIKey is MSTGGGOBBNZPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-25-14-10-11-17(26-2)19(13-14)28(23,24)22-12-6-5-8-16(22)20-21-15-7-3-4-9-18(15)27-20/h3-4,7,9-11,13,16H,5-6,8,12H2,1-2H3.
What are the key properties of 2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole?
2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole has a molecular weight of 418.54 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 55435590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).