3-(2-chlorophenyl)-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide

C20H16ClFN2O2S — CID 46319135

IUPAC3-(2-chlorophenyl)-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2NC(c2ccccc2Cl)N1Cc1ccccc1F
InChIInChI=1S/C20H16ClFN2O2S/c21-16-9-3-2-8-15(16)20-23-18-11-5-6-12-19(18)27(25,26)24(20)13-14-7-1-4-10-17(14)22/h1-12,20,23H,13H2
InChIKeyUCZHFNGHQDYLST-UHFFFAOYSA-N
MW402.88 g/mol
LogP4.79
Rot. Bonds3

About 3-(2-chlorophenyl)-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-(2-chlorophenyl)-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 46319135) has the molecular formula C20H16ClFN2O2S and a molecular weight of 402.88 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID46319135
Molecular FormulaC20H16ClFN2O2S
Molecular Weight402.88 g/mol
Exact Mass402.06
IUPAC Name3-(2-chlorophenyl)-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2NC(c2ccccc2Cl)N1Cc1ccccc1F
InChIInChI=1S/C20H16ClFN2O2S/c21-16-9-3-2-8-15(16)20-23-18-11-5-6-12-19(18)27(25,26)24(20)13-14-7-1-4-10-17(14)22/h1-12,20,23H,13H2
InChIKeyUCZHFNGHQDYLST-UHFFFAOYSA-N
XLogP4.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-(2-chlorophenyl)-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 46319135) is 3-(2-chlorophenyl)-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-(2-chlorophenyl)-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-(2-chlorophenyl)-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)c2ccccc2NC(c2ccccc2Cl)N1Cc1ccccc1F.
What is the InChIKey of 3-(2-chlorophenyl)-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is UCZHFNGHQDYLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O2S/c21-16-9-3-2-8-15(16)20-23-18-11-5-6-12-19(18)27(25,26)24(20)13-14-7-1-4-10-17(14)22/h1-12,20,23H,13H2.
What are the key properties of 3-(2-chlorophenyl)-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-(2-chlorophenyl)-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 402.88 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 46319135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).