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

C13H17N3O2S2 — CID 5060907

IUPAC4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C13H17N3O2S2/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
InChIKeyHEPNTZPLGNAJPU-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.36
Rot. Bonds2

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

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole (PubChem CID 5060907) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
PubChem CID5060907
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C13H17N3O2S2/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
InChIKeyHEPNTZPLGNAJPU-UHFFFAOYSA-N
XLogP2.36
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 124771846
(1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 163339965
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole
CID 5062819
(3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol
CID 131927977
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2-methylmorpholine
CID 46677358
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300390
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
CID 56898413
4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 92501464
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-amine
CID 102977572
N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48737430
1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine
CID 103976004
1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 63263791

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole (CID 5060907) is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole is CC1CC(C)CN(S(=O)(=O)c2cccc3nsnc23)C1.
What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is HEPNTZPLGNAJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/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-benzothiadiazole?
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 311.43 g/mol, XLogP of 2.36, 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-benzothiadiazole is sourced from PubChem (CID 5060907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).