4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpiperazin-2-one

C11H12N4O3S2 — CID 63362936

IUPAC4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C11H12N4O3S2/c1-7-11(16)12-5-6-15(7)20(17,18)9-4-2-3-8-10(9)14-19-13-8/h2-4,7H,5-6H2,1H3,(H,12,16)
InChIKeyHPEPGATTWIEFFP-UHFFFAOYSA-N
MW312.38 g/mol
LogP0.20
Rot. Bonds2

About 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpiperazin-2-one

4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpiperazin-2-one (PubChem CID 63362936) has the molecular formula C11H12N4O3S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpiperazin-2-one
PubChem CID63362936
Molecular FormulaC11H12N4O3S2
Molecular Weight312.38 g/mol
Exact Mass312.04
IUPAC Name4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C11H12N4O3S2/c1-7-11(16)12-5-6-15(7)20(17,18)9-4-2-3-8-10(9)14-19-13-8/h2-4,7H,5-6H2,1H3,(H,12,16)
InChIKeyHPEPGATTWIEFFP-UHFFFAOYSA-N
XLogP0.20
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2-methylmorpholine
CID 46677358
3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfonyl)piperazin-2-one
CID 63606099
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one
CID 63363150
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300390
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036389
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
CID 56898413
(1S,5R)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 163339965
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6921969
(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
4-[[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole
CID 99842500

Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpiperazin-2-one (CID 63362936) is 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpiperazin-2-one is CC1C(=O)NCCN1S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpiperazin-2-one?
The InChIKey is HPEPGATTWIEFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S2/c1-7-11(16)12-5-6-15(7)20(17,18)9-4-2-3-8-10(9)14-19-13-8/h2-4,7H,5-6H2,1H3,(H,12,16).
What are the key properties of 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpiperazin-2-one?
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpiperazin-2-one has a molecular weight of 312.38 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 63362936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).