4-cyclopropyl-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide

C16H16N2O3S — CID 53259006

IUPAC4-cyclopropyl-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)NCN(C2CC2)c2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C16H16N2O3S/c19-22(20)16-10-14(21-13-4-2-1-3-5-13)8-9-15(16)18(11-17-22)12-6-7-12/h1-5,8-10,12,17H,6-7,11H2
InChIKeyRXFBWHUKXZCPCA-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.70
Rot. Bonds3

About 4-cyclopropyl-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide

4-cyclopropyl-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 53259006) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-cyclopropyl-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name4-cyclopropyl-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID53259006
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name4-cyclopropyl-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)NCN(C2CC2)c2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C16H16N2O3S/c19-22(20)16-10-14(21-13-4-2-1-3-5-13)8-9-15(16)18(11-17-22)12-6-7-12/h1-5,8-10,12,17H,6-7,11H2
InChIKeyRXFBWHUKXZCPCA-UHFFFAOYSA-N
XLogP2.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 4-cyclopropyl-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 53259006) is 4-cyclopropyl-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 4-cyclopropyl-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 4-cyclopropyl-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)NCN(C2CC2)c2ccc(Oc3ccccc3)cc21.
What is the InChIKey of 4-cyclopropyl-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is RXFBWHUKXZCPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-22(20)16-10-14(21-13-4-2-1-3-5-13)8-9-15(16)18(11-17-22)12-6-7-12/h1-5,8-10,12,17H,6-7,11H2.
What are the key properties of 4-cyclopropyl-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
4-cyclopropyl-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 316.38 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-7-phenoxy-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 53259006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).