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

C12H16N4O2S2 — CID 841080

IUPAC5-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESCc1ccc2nsnc2c1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C12H16N4O2S2/c1-9-3-4-10-11(14-19-13-10)12(9)20(17,18)16-7-5-15(2)6-8-16/h3-4H,5-8H2,1-2H3
InChIKeyBHZNPMHJPUQQRW-UHFFFAOYSA-N
MW312.42 g/mol
LogP0.94
Rot. Bonds2

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

5-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole (PubChem CID 841080) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 5-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
PubChem CID841080
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name5-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESCc1ccc2nsnc2c1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C12H16N4O2S2/c1-9-3-4-10-11(14-19-13-10)12(9)20(17,18)16-7-5-15(2)6-8-16/h3-4H,5-8H2,1-2H3
InChIKeyBHZNPMHJPUQQRW-UHFFFAOYSA-N
XLogP0.94
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 5-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole (CID 841080) is 5-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 5-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole is Cc1ccc2nsnc2c1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 5-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is BHZNPMHJPUQQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-9-3-4-10-11(14-19-13-10)12(9)20(17,18)16-7-5-15(2)6-8-16/h3-4H,5-8H2,1-2H3.
What are the key properties of 5-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
5-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 312.42 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 841080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).