4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole

C13H17N3O3S — CID 5062819

IUPAC4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc3nonc23)C1
InChIInChI=1S/C13H17N3O3S/c1-9-6-10(2)8-16(7-9)20(17,18)12-5-3-4-11-13(12)15-19-14-11/h3-5,9-10H,6-8H2,1-2H3
InChIKeyPFVSMBVUZUVGTO-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.89
Rot. Bonds2

About 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole (PubChem CID 5062819) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole
PubChem CID5062819
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc3nonc23)C1
InChIInChI=1S/C13H17N3O3S/c1-9-6-10(2)8-16(7-9)20(17,18)12-5-3-4-11-13(12)15-19-14-11/h3-5,9-10H,6-8H2,1-2H3
InChIKeyPFVSMBVUZUVGTO-UHFFFAOYSA-N
XLogP1.89
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 98336427
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 22772831
1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 42581296
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpiperidin-4-amine
CID 75382838
4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 6733568
4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 19684653
[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 70682148
4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole
CID 6963599
(3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine
CID 31534083
(3R,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine
CID 31534082
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 22586204

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole?
The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole (CID 5062819) is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole?
The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole is CC1CC(C)CN(S(=O)(=O)c2cccc3nonc23)C1.
What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole?
The InChIKey is PFVSMBVUZUVGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9-6-10(2)8-16(7-9)20(17,18)12-5-3-4-11-13(12)15-19-14-11/h3-5,9-10H,6-8H2,1-2H3.
What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole?
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole has a molecular weight of 295.36 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 5062819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).