7-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C15H13ClN2O2S2 — CID 53239262

IUPAC7-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(SC1=NS(=O)(=O)c2cc(Cl)ccc2N1)c1ccccc1
InChIInChI=1S/C15H13ClN2O2S2/c1-10(11-5-3-2-4-6-11)21-15-17-13-8-7-12(16)9-14(13)22(19,20)18-15/h2-10H,1H3,(H,17,18)
InChIKeyVOAGEJFKUAJMTE-UHFFFAOYSA-N
MW352.87 g/mol
LogP4.30
Rot. Bonds2

About 7-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 53239262) has the molecular formula C15H13ClN2O2S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 7-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID53239262
Molecular FormulaC15H13ClN2O2S2
Molecular Weight352.87 g/mol
Exact Mass352.01
IUPAC Name7-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(SC1=NS(=O)(=O)c2cc(Cl)ccc2N1)c1ccccc1
InChIInChI=1S/C15H13ClN2O2S2/c1-10(11-5-3-2-4-6-11)21-15-17-13-8-7-12(16)9-14(13)22(19,20)18-15/h2-10H,1H3,(H,17,18)
InChIKeyVOAGEJFKUAJMTE-UHFFFAOYSA-N
XLogP4.30
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 53239262) is 7-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CC(SC1=NS(=O)(=O)c2cc(Cl)ccc2N1)c1ccccc1.
What is the InChIKey of 7-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is VOAGEJFKUAJMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S2/c1-10(11-5-3-2-4-6-11)21-15-17-13-8-7-12(16)9-14(13)22(19,20)18-15/h2-10H,1H3,(H,17,18).
What are the key properties of 7-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 352.87 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 53239262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).