9-fluoro-7-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

C11H13FN2O3S — CID 18007456

IUPAC9-fluoro-7-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
SMILESCOc1cc(F)c2c(c1)S(=O)(=O)NC1CCCN21
InChIInChI=1S/C11H13FN2O3S/c1-17-7-5-8(12)11-9(6-7)18(15,16)13-10-3-2-4-14(10)11/h5-6,10,13H,2-4H2,1H3
InChIKeyIQYKBJIPVVQXLG-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.05
Rot. Bonds1

About 9-fluoro-7-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

9-fluoro-7-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide (PubChem CID 18007456) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is 9-fluoro-7-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide.

Molecular Properties

Compound Name9-fluoro-7-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
PubChem CID18007456
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name9-fluoro-7-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
SMILESCOc1cc(F)c2c(c1)S(=O)(=O)NC1CCCN21
InChIInChI=1S/C11H13FN2O3S/c1-17-7-5-8(12)11-9(6-7)18(15,16)13-10-3-2-4-14(10)11/h5-6,10,13H,2-4H2,1H3
InChIKeyIQYKBJIPVVQXLG-UHFFFAOYSA-N
XLogP1.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-7-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The IUPAC name of 9-fluoro-7-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide (CID 18007456) is 9-fluoro-7-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide.
What is the SMILES notation for 9-fluoro-7-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The canonical SMILES for 9-fluoro-7-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide is COc1cc(F)c2c(c1)S(=O)(=O)NC1CCCN21.
What is the InChIKey of 9-fluoro-7-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The InChIKey is IQYKBJIPVVQXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c1-17-7-5-8(12)11-9(6-7)18(15,16)13-10-3-2-4-14(10)11/h5-6,10,13H,2-4H2,1H3.
What are the key properties of 9-fluoro-7-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
9-fluoro-7-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide has a molecular weight of 272.30 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-7-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide is sourced from PubChem (CID 18007456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).