5,6-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole

C13H18N4O2S2 — CID 811331

IUPAC5,6-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESCc1cc2nsnc2c(S(=O)(=O)N2CCN(C)CC2)c1C
InChIInChI=1S/C13H18N4O2S2/c1-9-8-11-12(15-20-14-11)13(10(9)2)21(18,19)17-6-4-16(3)5-7-17/h8H,4-7H2,1-3H3
InChIKeyZGHNNSFCEHBVMN-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.24
Rot. Bonds2

About 5,6-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole

5,6-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole (PubChem CID 811331) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 5,6-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5,6-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
PubChem CID811331
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name5,6-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESCc1cc2nsnc2c(S(=O)(=O)N2CCN(C)CC2)c1C
InChIInChI=1S/C13H18N4O2S2/c1-9-8-11-12(15-20-14-11)13(10(9)2)21(18,19)17-6-4-16(3)5-7-17/h8H,4-7H2,1-3H3
InChIKeyZGHNNSFCEHBVMN-UHFFFAOYSA-N
XLogP1.24
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-Methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 801451
4-(4-Methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 757158
4-[(2-benzyl-4,5-dihydro-1H-imidazol-1-yl)sulfonyl]-5,6-dimethyl-2,1,3-benzothiadiazole
CID 1511459
N-(3,4-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 759004
4-[(4-Ethylpiperazinyl)sulfonyl]benzo[c]1,2,5-thiadiazole
CID 1091549
5-Methyl-4-(4-methyl-piperazine-1-sulfonyl)-benzo[1,2,5]thiadiazole
CID 841080
4-{[4-((2E)-3-phenylprop-2-enyl)piperazinyl]sulfonyl}benzo[c]1,2,5-thiadiazole
CID 1120780
2-(2,1,3-Benzothiadiazol-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline
CID 3236855
5-Methyl-4-(4-morpholinylsulfonyl)-2,1,3-benzothiadiazole
CID 701416
4-[(4-Benzylpiperazin-1-yl)sulfonyl]-2,1,3-benzothiadiazole
CID 1035238
5-Methyl-4-{[4-(2-phenylethyl)-1-piperazinyl]sulfonyl}-2,1,3-benzothiadiazole
CID 1297846
4-[(2-benzyl-4,5-dihydro-1H-imidazol-1-yl)sulfonyl]-5-methyl-2,1,3-benzothiadiazole
CID 1298160

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 5,6-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole (CID 811331) is 5,6-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5,6-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 5,6-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole is Cc1cc2nsnc2c(S(=O)(=O)N2CCN(C)CC2)c1C.
What is the InChIKey of 5,6-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is ZGHNNSFCEHBVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-9-8-11-12(15-20-14-11)13(10(9)2)21(18,19)17-6-4-16(3)5-7-17/h8H,4-7H2,1-3H3.
What are the key properties of 5,6-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
5,6-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 326.45 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 811331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).