3-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C13H10ClFN2O2S — CID 18560268

IUPAC3-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)NC(c2ccc(Cl)c(F)c2)Nc2ccccc21
InChIInChI=1S/C13H10ClFN2O2S/c14-9-6-5-8(7-10(9)15)13-16-11-3-1-2-4-12(11)20(18,19)17-13/h1-7,13,16-17H
InChIKeyKSQQRWMVKITMFW-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.88
Rot. Bonds1

About 3-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 18560268) has the molecular formula C13H10ClFN2O2S and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID18560268
Molecular FormulaC13H10ClFN2O2S
Molecular Weight312.75 g/mol
Exact Mass312.01
IUPAC Name3-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)NC(c2ccc(Cl)c(F)c2)Nc2ccccc21
InChIInChI=1S/C13H10ClFN2O2S/c14-9-6-5-8(7-10(9)15)13-16-11-3-1-2-4-12(11)20(18,19)17-13/h1-7,13,16-17H
InChIKeyKSQQRWMVKITMFW-UHFFFAOYSA-N
XLogP2.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 18560268) is 3-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)NC(c2ccc(Cl)c(F)c2)Nc2ccccc21.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is KSQQRWMVKITMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2S/c14-9-6-5-8(7-10(9)15)13-16-11-3-1-2-4-12(11)20(18,19)17-13/h1-7,13,16-17H.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 312.75 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 18560268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).