4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole

C18H20N4O2S2 — CID 3459018

IUPAC4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1C
InChIInChI=1S/C18H20N4O2S2/c1-13-5-3-7-16(14(13)2)21-9-11-22(12-10-21)26(23,24)17-8-4-6-15-18(17)20-25-19-15/h3-8H,9-12H2,1-2H3
InChIKeyHNUBIHWJIPCDEH-UHFFFAOYSA-N
MW388.52 g/mol
LogP2.82
Rot. Bonds3

About 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole

4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole (PubChem CID 3459018) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
PubChem CID3459018
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1C
InChIInChI=1S/C18H20N4O2S2/c1-13-5-3-7-16(14(13)2)21-9-11-22(12-10-21)26(23,24)17-8-4-6-15-18(17)20-25-19-15/h3-8H,9-12H2,1-2H3
InChIKeyHNUBIHWJIPCDEH-UHFFFAOYSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_B(5)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 6465172
1-(2,3-dimethylphenyl)-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine
CID 6469213
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 15990871
4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 6733568
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2114453
1-(8-chloronaphthalen-1-yl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 3520156
1-(2,4-dichloro-3-methylphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 2196606
N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48737430
4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 122339166
4-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 20933358
4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 122333702

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole (CID 3459018) is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole is Cc1cccc(N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1C.
What is the InChIKey of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is HNUBIHWJIPCDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-13-5-3-7-16(14(13)2)21-9-11-22(12-10-21)26(23,24)17-8-4-6-15-18(17)20-25-19-15/h3-8H,9-12H2,1-2H3.
What are the key properties of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 388.52 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 3459018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).