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

C17H18N4O3S — CID 6733568

IUPAC4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESCc1ccccc1N1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIInChI=1S/C17H18N4O3S/c1-13-5-2-3-7-15(13)20-9-11-21(12-10-20)25(22,23)16-8-4-6-14-17(16)19-24-18-14/h2-8H,9-12H2,1H3
InChIKeyKJLODEQAYMHNBA-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.04
Rot. Bonds3

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

4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole (PubChem CID 6733568) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
PubChem CID6733568
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESCc1ccccc1N1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIInChI=1S/C17H18N4O3S/c1-13-5-2-3-7-15(13)20-9-11-21(12-10-20)25(22,23)16-8-4-6-14-17(16)19-24-18-14/h2-8H,9-12H2,1H3
InChIKeyKJLODEQAYMHNBA-UHFFFAOYSA-N
XLogP2.04
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole
CID 5062819
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 22772831
1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 42581296
4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 19684653
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 3459018
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpiperidin-4-amine
CID 75382838
[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 92715048
1-(2,4-dimethylphenyl)sulfonyl-4-(2-methylphenyl)piperazine
CID 6465958
[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 22430710
4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 22208364
4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole
CID 6963599
2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993443

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The IUPAC name of 4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole (CID 6733568) is 4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole is Cc1ccccc1N1CCN(S(=O)(=O)c2cccc3nonc23)CC1.
What is the InChIKey of 4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The InChIKey is KJLODEQAYMHNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-13-5-2-3-7-15(13)20-9-11-21(12-10-20)25(22,23)16-8-4-6-14-17(16)19-24-18-14/h2-8H,9-12H2,1H3.
What are the key properties of 4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole has a molecular weight of 358.42 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 6733568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).