3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide

C17H16FN3O2S — CID 894553

IUPAC3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C17H16FN3O2S/c18-13-5-7-14(8-6-13)20-9-11-21(12-10-20)17-15-3-1-2-4-16(15)24(22,23)19-17/h1-8H,9-12H2
InChIKeyVZNIJQFPIZHINY-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.10
Rot. Bonds1

About 3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide

3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide (PubChem CID 894553) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
PubChem CID894553
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C17H16FN3O2S/c18-13-5-7-14(8-6-13)20-9-11-21(12-10-20)17-15-3-1-2-4-16(15)24(22,23)19-17/h1-8H,9-12H2
InChIKeyVZNIJQFPIZHINY-UHFFFAOYSA-N
XLogP2.10
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide 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-{(E)-[2-(1,1-dioxido-1,2-benzothiazol-3-yl)-2-methylhydrazinylidene]methyl}-N,N-dimethylaniline
CID 9613320
4-[1-(2-Methylphenyl)-4,5-dihydroimidazol-2-yl]benzenesulfonamide
CID 145951654
5-fluoro-2-methyl-N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738594
3-(1,2,3,4-Tetrahydroquinolyl)benzo[d]1,2-thiazole-1,1-dione
CID 683338
1-[(4-Fluoro-3-methylphenyl)sulfonyl]-4-(2-methylphenyl)piperazine
CID 1259136
4-[2-(4-Fluorophenyl)-4,5-dihydroimidazol-1-yl]benzenesulfonamide
CID 118710106
3-(4-Benzyl-piperazin-1-yl)-benzo[d]isothiazole 1,1-dioxide
CID 648547
1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine
CID 686902
1-(4-Fluorophenyl)-4-(p-tolylsulphonyl)piperazine
CID 77621
3-((2-(Pyrrolidin-1-yl)phenyl)amino)benzo[d]isothiazole 1,1-dioxide
CID 4905675
1-Phenyl-4-{[3-(trifluoromethyl)phenyl]sulfonyl}piperazine
CID 1281338
2-[4-(piperidine-1-sulfonyl)phenyl]-2,3-dihydro-1H-isoindol-1-imine
CID 4174829

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide (CID 894553) is 3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)c2ccccc21.
What is the InChIKey of 3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is VZNIJQFPIZHINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c18-13-5-7-14(8-6-13)20-9-11-21(12-10-20)17-15-3-1-2-4-16(15)24(22,23)19-17/h1-8H,9-12H2.
What are the key properties of 3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 345.40 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 894553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).