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

C15H13ClN2O2S2 — CID 71624563

IUPAC6-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(SC1=NS(=O)(=O)c2ccc(Cl)cc2N1)c1ccccc1
InChIInChI=1S/C15H13ClN2O2S2/c1-10(11-5-3-2-4-6-11)21-15-17-13-9-12(16)7-8-14(13)22(19,20)18-15/h2-10H,1H3,(H,17,18)
InChIKeyUSLRWOXTLJXISN-UHFFFAOYSA-N
MW352.87 g/mol
LogP4.30
Rot. Bonds2

About 6-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

6-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 71624563) has the molecular formula C15H13ClN2O2S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 6-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name6-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID71624563
Molecular FormulaC15H13ClN2O2S2
Molecular Weight352.87 g/mol
Exact Mass352.01
IUPAC Name6-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(SC1=NS(=O)(=O)c2ccc(Cl)cc2N1)c1ccccc1
InChIInChI=1S/C15H13ClN2O2S2/c1-10(11-5-3-2-4-6-11)21-15-17-13-9-12(16)7-8-14(13)22(19,20)18-15/h2-10H,1H3,(H,17,18)
InChIKeyUSLRWOXTLJXISN-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 6-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 6-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 71624563) is 6-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 6-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 6-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CC(SC1=NS(=O)(=O)c2ccc(Cl)cc2N1)c1ccccc1.
What is the InChIKey of 6-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is USLRWOXTLJXISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S2/c1-10(11-5-3-2-4-6-11)21-15-17-13-9-12(16)7-8-14(13)22(19,20)18-15/h2-10H,1H3,(H,17,18).
What are the key properties of 6-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
6-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 6-chloro-3-(1-phenylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 71624563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).