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

C20H14ClF3N2O2S — CID 46319121

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2NC(c2ccc(F)c(F)c2)N1Cc1ccc(F)cc1Cl
InChIInChI=1S/C20H14ClF3N2O2S/c21-15-10-14(22)7-5-13(15)11-26-20(12-6-8-16(23)17(24)9-12)25-18-3-1-2-4-19(18)29(26,27)28/h1-10,20,25H,11H2
InChIKeyKYXMIDAXUFHKTN-UHFFFAOYSA-N
MW438.86 g/mol
LogP5.07
Rot. Bonds3

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

2-[(2-chloro-4-fluorophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 46319121) has the molecular formula C20H14ClF3N2O2S and a molecular weight of 438.86 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID46319121
Molecular FormulaC20H14ClF3N2O2S
Molecular Weight438.86 g/mol
Exact Mass438.04
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2NC(c2ccc(F)c(F)c2)N1Cc1ccc(F)cc1Cl
InChIInChI=1S/C20H14ClF3N2O2S/c21-15-10-14(22)7-5-13(15)11-26-20(12-6-8-16(23)17(24)9-12)25-18-3-1-2-4-19(18)29(26,27)28/h1-10,20,25H,11H2
InChIKeyKYXMIDAXUFHKTN-UHFFFAOYSA-N
XLogP5.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.86
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 46319121) is 2-[(2-chloro-4-fluorophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)c2ccccc2NC(c2ccc(F)c(F)c2)N1Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is KYXMIDAXUFHKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O2S/c21-15-10-14(22)7-5-13(15)11-26-20(12-6-8-16(23)17(24)9-12)25-18-3-1-2-4-19(18)29(26,27)28/h1-10,20,25H,11H2.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
2-[(2-chloro-4-fluorophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 438.86 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 46319121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).