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

C20H15BrF2N2O2S — CID 46319122

IUPAC2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2NC(c2ccc(F)c(F)c2)N1Cc1cccc(Br)c1
InChIInChI=1S/C20H15BrF2N2O2S/c21-15-5-3-4-13(10-15)12-25-20(14-8-9-16(22)17(23)11-14)24-18-6-1-2-7-19(18)28(25,26)27/h1-11,20,24H,12H2
InChIKeyVHVZSJURQKCQDK-UHFFFAOYSA-N
MW465.32 g/mol
LogP5.04
Rot. Bonds3

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

2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 46319122) has the molecular formula C20H15BrF2N2O2S and a molecular weight of 465.32 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID46319122
Molecular FormulaC20H15BrF2N2O2S
Molecular Weight465.32 g/mol
Exact Mass464.00
IUPAC Name2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2NC(c2ccc(F)c(F)c2)N1Cc1cccc(Br)c1
InChIInChI=1S/C20H15BrF2N2O2S/c21-15-5-3-4-13(10-15)12-25-20(14-8-9-16(22)17(23)11-14)24-18-6-1-2-7-19(18)28(25,26)27/h1-11,20,24H,12H2
InChIKeyVHVZSJURQKCQDK-UHFFFAOYSA-N
XLogP5.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.32
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 46319122) is 2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 2-[(3-bromophenyl)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)N1Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is VHVZSJURQKCQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF2N2O2S/c21-15-5-3-4-13(10-15)12-25-20(14-8-9-16(22)17(23)11-14)24-18-6-1-2-7-19(18)28(25,26)27/h1-11,20,24H,12H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 465.32 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 46319122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).