6-nitro-3-piperidin-1-yl-1,2-benzothiazole 1,1-dioxide

C12H13N3O4S — CID 4914113

IUPAC6-nitro-3-piperidin-1-yl-1,2-benzothiazole 1,1-dioxide
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2N1CCCCC1
InChIInChI=1S/C12H13N3O4S/c16-15(17)9-4-5-10-11(8-9)20(18,19)13-12(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
InChIKeyAJIFEQMYRMDRJH-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.53
Rot. Bonds1

About 6-nitro-3-piperidin-1-yl-1,2-benzothiazole 1,1-dioxide

6-nitro-3-piperidin-1-yl-1,2-benzothiazole 1,1-dioxide (PubChem CID 4914113) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 6-nitro-3-piperidin-1-yl-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name6-nitro-3-piperidin-1-yl-1,2-benzothiazole 1,1-dioxide
PubChem CID4914113
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name6-nitro-3-piperidin-1-yl-1,2-benzothiazole 1,1-dioxide
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2N1CCCCC1
InChIInChI=1S/C12H13N3O4S/c16-15(17)9-4-5-10-11(8-9)20(18,19)13-12(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
InChIKeyAJIFEQMYRMDRJH-UHFFFAOYSA-N
XLogP1.53
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-nitro-3-piperidin-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

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3-piperidin-1-yl-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 6-nitro-3-piperidin-1-yl-1,2-benzothiazole 1,1-dioxide (CID 4914113) is 6-nitro-3-piperidin-1-yl-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 6-nitro-3-piperidin-1-yl-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 6-nitro-3-piperidin-1-yl-1,2-benzothiazole 1,1-dioxide is O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2N1CCCCC1.
What is the InChIKey of 6-nitro-3-piperidin-1-yl-1,2-benzothiazole 1,1-dioxide?
The InChIKey is AJIFEQMYRMDRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-15(17)9-4-5-10-11(8-9)20(18,19)13-12(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2.
What are the key properties of 6-nitro-3-piperidin-1-yl-1,2-benzothiazole 1,1-dioxide?
6-nitro-3-piperidin-1-yl-1,2-benzothiazole 1,1-dioxide has a molecular weight of 295.32 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-piperidin-1-yl-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 4914113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).