3-piperazin-1-yl-1,2-benzothiazole 1,1-dioxide

C11H13N3O2S — CID 695718

IUPAC3-piperazin-1-yl-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCNCC2)c2ccccc21
InChIInChI=1S/C11H13N3O2S/c15-17(16)10-4-2-1-3-9(10)11(13-17)14-7-5-12-6-8-14/h1-4,12H,5-8H2
InChIKeyJPBXIPJNXUMSSQ-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.04
Rot. Bonds

About 3-piperazin-1-yl-1,2-benzothiazole 1,1-dioxide

3-piperazin-1-yl-1,2-benzothiazole 1,1-dioxide (PubChem CID 695718) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-piperazin-1-yl-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-piperazin-1-yl-1,2-benzothiazole 1,1-dioxide
PubChem CID695718
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name3-piperazin-1-yl-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCNCC2)c2ccccc21
InChIInChI=1S/C11H13N3O2S/c15-17(16)10-4-2-1-3-9(10)11(13-17)14-7-5-12-6-8-14/h1-4,12H,5-8H2
InChIKeyJPBXIPJNXUMSSQ-UHFFFAOYSA-N
XLogP0.04
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-Benzisothiazole, 3-(1-pyrrolidinyl)-, 1,1-dioxide
CID 171275
1-[4-(1,1-Dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 685567
3-(4-Benzyl-piperazin-1-yl)-benzo[d]isothiazole 1,1-dioxide
CID 648547
1,2-Benzisothiazole, 3-(hexahydro-1H-azepin-1-yl)-, 1,1-dioxide
CID 535203
1-[4-(1,1-Dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one
CID 742754
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazole 1,1-dioxide
CID 2550345
3-Morpholin-4-yl-benzo[d]isothiazole 1,1-dioxide
CID 433486
3-Dimethylamino-psi-saccharin
CID 64793
Benzisothiazole sulphoxide
CID 15698633
1-(1,1-Dioxido-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 765151
3-[3-(Trifluoromethyl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 4885395
S7AR22YC9N
CID 15169816

Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-yl-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-piperazin-1-yl-1,2-benzothiazole 1,1-dioxide (CID 695718) is 3-piperazin-1-yl-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-piperazin-1-yl-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-piperazin-1-yl-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(N2CCNCC2)c2ccccc21.
What is the InChIKey of 3-piperazin-1-yl-1,2-benzothiazole 1,1-dioxide?
The InChIKey is JPBXIPJNXUMSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c15-17(16)10-4-2-1-3-9(10)11(13-17)14-7-5-12-6-8-14/h1-4,12H,5-8H2.
What are the key properties of 3-piperazin-1-yl-1,2-benzothiazole 1,1-dioxide?
3-piperazin-1-yl-1,2-benzothiazole 1,1-dioxide has a molecular weight of 251.31 g/mol, XLogP of 0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-yl-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 695718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).