4-(2-fluoroethyl)-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide

C15H15FN2O3S — CID 87840452

IUPAC4-(2-fluoroethyl)-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)NCN(CCF)c2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C15H15FN2O3S/c16-8-9-18-11-17-22(19,20)15-10-13(6-7-14(15)18)21-12-4-2-1-3-5-12/h1-7,10,17H,8-9,11H2
InChIKeyMHDIDIKKBSSGNC-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.50
Rot. Bonds4

About 4-(2-fluoroethyl)-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide

4-(2-fluoroethyl)-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 87840452) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name4-(2-fluoroethyl)-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID87840452
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name4-(2-fluoroethyl)-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)NCN(CCF)c2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C15H15FN2O3S/c16-8-9-18-11-17-22(19,20)15-10-13(6-7-14(15)18)21-12-4-2-1-3-5-12/h1-7,10,17H,8-9,11H2
InChIKeyMHDIDIKKBSSGNC-UHFFFAOYSA-N
XLogP2.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 4-(2-fluoroethyl)-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 87840452) is 4-(2-fluoroethyl)-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 4-(2-fluoroethyl)-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 4-(2-fluoroethyl)-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)NCN(CCF)c2ccc(Oc3ccccc3)cc21.
What is the InChIKey of 4-(2-fluoroethyl)-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is MHDIDIKKBSSGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c16-8-9-18-11-17-22(19,20)15-10-13(6-7-14(15)18)21-12-4-2-1-3-5-12/h1-7,10,17H,8-9,11H2.
What are the key properties of 4-(2-fluoroethyl)-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
4-(2-fluoroethyl)-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 322.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 87840452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).