4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole

C18H20N4O3S — CID 5109678

IUPAC4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2C)c1
InChIInChI=1S/C18H20N4O3S/c1-13-5-3-6-15(11-13)22-10-9-21(12-14(22)2)26(23,24)17-8-4-7-16-18(17)20-25-19-16/h3-8,11,14H,9-10,12H2,1-2H3
InChIKeyZPFCISSLDFOVAT-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.43
Rot. Bonds3

About 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole

4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole (PubChem CID 5109678) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
PubChem CID5109678
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2C)c1
InChIInChI=1S/C18H20N4O3S/c1-13-5-3-6-15(11-13)22-10-9-21(12-14(22)2)26(23,24)17-8-4-7-16-18(17)20-25-19-16/h3-8,11,14H,9-10,12H2,1-2H3
InChIKeyZPFCISSLDFOVAT-UHFFFAOYSA-N
XLogP2.43
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-Methylpiperidin-1-yl)sulfonyl]-2,1,3-benzoxadiazole
CID 2842396
4-[(4-{[3-Methyl-4-(3-methylphenyl)piperazin-1-yl]carbonyl}piperidin-1-yl)sulfonyl]-2,1,3-benzothiadiazole
CID 3244109
4-Piperidin-1-ylsulfonyl-2,1,3-benzoxadiazole
CID 757177
4-{[4-(4-Fluorophenyl)piperazinyl]sulfonyl}benzo[c]1,2,5-oxadiazole
CID 1076545
4-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]-2,1,3-benzothiadiazole
CID 2943305
4-({3-[4-(2,5-Dimethylphenyl)piperazin-1-yl]-3-oxopropyl}sulfonyl)-2,1,3-benzoxadiazole
CID 3237622
N-methyl-N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3243892
1-(2,1,3-Benzoxadiazole-4-sulfonyl)-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 4290746
N-benzyl-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 4688531
N-ethyl-N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3236210
N-(2,5-dimethylphenyl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3242355
N-(3-Methylphenyl)-2-[N-(4-methylphenyl)2,1,3-benzoxadiazole-4-sulfonamido]acetamide
CID 3243187

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The IUPAC name of 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole (CID 5109678) is 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole is Cc1cccc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2C)c1.
What is the InChIKey of 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The InChIKey is ZPFCISSLDFOVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-13-5-3-6-15(11-13)22-10-9-21(12-14(22)2)26(23,24)17-8-4-7-16-18(17)20-25-19-16/h3-8,11,14H,9-10,12H2,1-2H3.
What are the key properties of 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole has a molecular weight of 372.45 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 5109678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).