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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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).