7-chloro-4-(2,2-difluoroethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide

C9H7ClF2N2O2S — CID 45105047

IUPAC7-chloro-4-(2,2-difluoroethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=CN(CC(F)F)c2ccc(Cl)cc21
InChIInChI=1S/C9H7ClF2N2O2S/c10-6-1-2-7-8(3-6)17(15,16)13-5-14(7)4-9(11)12/h1-3,5,9H,4H2
InChIKeyXZTZKWSVVBNACG-UHFFFAOYSA-N
MW280.68 g/mol
LogP2.14
Rot. Bonds2

About 7-chloro-4-(2,2-difluoroethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-chloro-4-(2,2-difluoroethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 45105047) has the molecular formula C9H7ClF2N2O2S and a molecular weight of 280.68 g/mol. Its IUPAC name is 7-chloro-4-(2,2-difluoroethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-chloro-4-(2,2-difluoroethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID45105047
Molecular FormulaC9H7ClF2N2O2S
Molecular Weight280.68 g/mol
Exact Mass279.99
IUPAC Name7-chloro-4-(2,2-difluoroethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=CN(CC(F)F)c2ccc(Cl)cc21
InChIInChI=1S/C9H7ClF2N2O2S/c10-6-1-2-7-8(3-6)17(15,16)13-5-14(7)4-9(11)12/h1-3,5,9H,4H2
InChIKeyXZTZKWSVVBNACG-UHFFFAOYSA-N
XLogP2.14
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.68
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(2,2-difluoroethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-chloro-4-(2,2-difluoroethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 45105047) is 7-chloro-4-(2,2-difluoroethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-chloro-4-(2,2-difluoroethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-chloro-4-(2,2-difluoroethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=CN(CC(F)F)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-4-(2,2-difluoroethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is XZTZKWSVVBNACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2N2O2S/c10-6-1-2-7-8(3-6)17(15,16)13-5-14(7)4-9(11)12/h1-3,5,9H,4H2.
What are the key properties of 7-chloro-4-(2,2-difluoroethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-chloro-4-(2,2-difluoroethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 280.68 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(2,2-difluoroethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 45105047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).