2-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide

C20H15Cl2FN2O2S — CID 46319141

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2NC(c2ccccc2Cl)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H15Cl2FN2O2S/c21-15-7-2-1-6-13(15)20-24-18-10-3-4-11-19(18)28(26,27)25(20)12-14-16(22)8-5-9-17(14)23/h1-11,20,24H,12H2
InChIKeyNEAITCSYNQSIHX-UHFFFAOYSA-N
MW437.32 g/mol
LogP5.45
Rot. Bonds3

About 2-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide

2-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 46319141) has the molecular formula C20H15Cl2FN2O2S and a molecular weight of 437.32 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID46319141
Molecular FormulaC20H15Cl2FN2O2S
Molecular Weight437.32 g/mol
Exact Mass436.02
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2NC(c2ccccc2Cl)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H15Cl2FN2O2S/c21-15-7-2-1-6-13(15)20-24-18-10-3-4-11-19(18)28(26,27)25(20)12-14-16(22)8-5-9-17(14)23/h1-11,20,24H,12H2
InChIKeyNEAITCSYNQSIHX-UHFFFAOYSA-N
XLogP5.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.32
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 46319141) is 2-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)c2ccccc2NC(c2ccccc2Cl)N1Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is NEAITCSYNQSIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN2O2S/c21-15-7-2-1-6-13(15)20-24-18-10-3-4-11-19(18)28(26,27)25(20)12-14-16(22)8-5-9-17(14)23/h1-11,20,24H,12H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
2-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 437.32 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chlorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 46319141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).