diethyl (2-sulfamoyl-1,3-benzothiazol-6-yl) phosphate

C11H15N2O6PS2 — CID 13343650

IUPACdiethyl (2-sulfamoyl-1,3-benzothiazol-6-yl) phosphate
SMILESCCOP(=O)(OCC)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C11H15N2O6PS2/c1-3-17-20(14,18-4-2)19-8-5-6-9-10(7-8)21-11(13-9)22(12,15)16/h5-7H,3-4H2,1-2H3,(H2,12,15,16)
InChIKeySGVXAJHILQGFLR-UHFFFAOYSA-N
MW366.36 g/mol
LogP2.50
Rot. Bonds7

About diethyl (2-sulfamoyl-1,3-benzothiazol-6-yl) phosphate

diethyl (2-sulfamoyl-1,3-benzothiazol-6-yl) phosphate (PubChem CID 13343650) has the molecular formula C11H15N2O6PS2 and a molecular weight of 366.36 g/mol. Its IUPAC name is diethyl (2-sulfamoyl-1,3-benzothiazol-6-yl) phosphate.

Molecular Properties

Compound Namediethyl (2-sulfamoyl-1,3-benzothiazol-6-yl) phosphate
PubChem CID13343650
Molecular FormulaC11H15N2O6PS2
Molecular Weight366.36 g/mol
Exact Mass366.01
IUPAC Namediethyl (2-sulfamoyl-1,3-benzothiazol-6-yl) phosphate
SMILESCCOP(=O)(OCC)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C11H15N2O6PS2/c1-3-17-20(14,18-4-2)19-8-5-6-9-10(7-8)21-11(13-9)22(12,15)16/h5-7H,3-4H2,1-2H3,(H2,12,15,16)
InChIKeySGVXAJHILQGFLR-UHFFFAOYSA-N
XLogP2.50
TPSA117.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2-sulfamoyl-1,3-benzothiazol-6-yl) phosphate?
The IUPAC name of diethyl (2-sulfamoyl-1,3-benzothiazol-6-yl) phosphate (CID 13343650) is diethyl (2-sulfamoyl-1,3-benzothiazol-6-yl) phosphate.
What is the SMILES notation for diethyl (2-sulfamoyl-1,3-benzothiazol-6-yl) phosphate?
The canonical SMILES for diethyl (2-sulfamoyl-1,3-benzothiazol-6-yl) phosphate is CCOP(=O)(OCC)Oc1ccc2nc(S(N)(=O)=O)sc2c1.
What is the InChIKey of diethyl (2-sulfamoyl-1,3-benzothiazol-6-yl) phosphate?
The InChIKey is SGVXAJHILQGFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O6PS2/c1-3-17-20(14,18-4-2)19-8-5-6-9-10(7-8)21-11(13-9)22(12,15)16/h5-7H,3-4H2,1-2H3,(H2,12,15,16).
What are the key properties of diethyl (2-sulfamoyl-1,3-benzothiazol-6-yl) phosphate?
diethyl (2-sulfamoyl-1,3-benzothiazol-6-yl) phosphate has a molecular weight of 366.36 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2-sulfamoyl-1,3-benzothiazol-6-yl) phosphate is sourced from PubChem (CID 13343650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).