3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C14H10ClFN2O2S2 — CID 22588883

IUPAC3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(SCc2ccc(F)cc2Cl)Nc2ccccc21
InChIInChI=1S/C14H10ClFN2O2S2/c15-11-7-10(16)6-5-9(11)8-21-14-17-12-3-1-2-4-13(12)22(19,20)18-14/h1-7H,8H2,(H,17,18)
InChIKeySYNMBPYPAVAPPB-UHFFFAOYSA-N
MW356.83 g/mol
LogP3.88
Rot. Bonds2

About 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 22588883) has the molecular formula C14H10ClFN2O2S2 and a molecular weight of 356.83 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID22588883
Molecular FormulaC14H10ClFN2O2S2
Molecular Weight356.83 g/mol
Exact Mass355.99
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(SCc2ccc(F)cc2Cl)Nc2ccccc21
InChIInChI=1S/C14H10ClFN2O2S2/c15-11-7-10(16)6-5-9(11)8-21-14-17-12-3-1-2-4-13(12)22(19,20)18-14/h1-7H,8H2,(H,17,18)
InChIKeySYNMBPYPAVAPPB-UHFFFAOYSA-N
XLogP3.88
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 22588883) is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(SCc2ccc(F)cc2Cl)Nc2ccccc21.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is SYNMBPYPAVAPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O2S2/c15-11-7-10(16)6-5-9(11)8-21-14-17-12-3-1-2-4-13(12)22(19,20)18-14/h1-7H,8H2,(H,17,18).
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 356.83 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 22588883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).