4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide

C18H19ClN2O2S2 — CID 9153865

IUPAC4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCN1C(SCc2ccccc2Cl)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H19ClN2O2S2/c1-2-3-12-21-16-10-6-7-11-17(16)25(22,23)20-18(21)24-13-14-8-4-5-9-15(14)19/h4-11H,2-3,12-13H2,1H3
InChIKeyRAYYPSLRVMSXOK-UHFFFAOYSA-N
MW394.95 g/mol
LogP4.94
Rot. Bonds5

About 4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide

4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 9153865) has the molecular formula C18H19ClN2O2S2 and a molecular weight of 394.95 g/mol. Its IUPAC name is 4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID9153865
Molecular FormulaC18H19ClN2O2S2
Molecular Weight394.95 g/mol
Exact Mass394.06
IUPAC Name4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCN1C(SCc2ccccc2Cl)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H19ClN2O2S2/c1-2-3-12-21-16-10-6-7-11-17(16)25(22,23)20-18(21)24-13-14-8-4-5-9-15(14)19/h4-11H,2-3,12-13H2,1H3
InChIKeyRAYYPSLRVMSXOK-UHFFFAOYSA-N
XLogP4.94
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 9153865) is 4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCCCN1C(SCc2ccccc2Cl)=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is RAYYPSLRVMSXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S2/c1-2-3-12-21-16-10-6-7-11-17(16)25(22,23)20-18(21)24-13-14-8-4-5-9-15(14)19/h4-11H,2-3,12-13H2,1H3.
What are the key properties of 4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 394.95 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 9153865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).