7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C18H11ClFN3O2S — CID 90095756

IUPAC7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=CNc2ccc(-c3cccnc3-c3cc(Cl)ccc3F)cc21
InChIInChI=1S/C18H11ClFN3O2S/c19-12-4-5-15(20)14(9-12)18-13(2-1-7-21-18)11-3-6-16-17(8-11)26(24,25)23-10-22-16/h1-10H,(H,22,23)
InChIKeyPRZGJUDCOMUGPP-UHFFFAOYSA-N
MW387.82 g/mol
LogP4.35
Rot. Bonds2

About 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 90095756) has the molecular formula C18H11ClFN3O2S and a molecular weight of 387.82 g/mol. Its IUPAC name is 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID90095756
Molecular FormulaC18H11ClFN3O2S
Molecular Weight387.82 g/mol
Exact Mass387.02
IUPAC Name7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=CNc2ccc(-c3cccnc3-c3cc(Cl)ccc3F)cc21
InChIInChI=1S/C18H11ClFN3O2S/c19-12-4-5-15(20)14(9-12)18-13(2-1-7-21-18)11-3-6-16-17(8-11)26(24,25)23-10-22-16/h1-10H,(H,22,23)
InChIKeyPRZGJUDCOMUGPP-UHFFFAOYSA-N
XLogP4.35
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 90095756) is 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=CNc2ccc(-c3cccnc3-c3cc(Cl)ccc3F)cc21.
What is the InChIKey of 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is PRZGJUDCOMUGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O2S/c19-12-4-5-15(20)14(9-12)18-13(2-1-7-21-18)11-3-6-16-17(8-11)26(24,25)23-10-22-16/h1-10H,(H,22,23).
What are the key properties of 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 387.82 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 90095756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).