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

C14H10ClFN2O2S2 — CID 18580055

IUPAC7-chloro-3-[(4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(SCc2ccc(F)cc2)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H10ClFN2O2S2/c15-10-3-6-12-13(7-10)22(19,20)18-14(17-12)21-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H,17,18)
InChIKeySCZGULNKBGCPIE-UHFFFAOYSA-N
MW356.83 g/mol
LogP3.88
Rot. Bonds2

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

7-chloro-3-[(4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 18580055) has the molecular formula C14H10ClFN2O2S2 and a molecular weight of 356.83 g/mol. Its IUPAC name is 7-chloro-3-[(4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-chloro-3-[(4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID18580055
Molecular FormulaC14H10ClFN2O2S2
Molecular Weight356.83 g/mol
Exact Mass355.99
IUPAC Name7-chloro-3-[(4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(SCc2ccc(F)cc2)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H10ClFN2O2S2/c15-10-3-6-12-13(7-10)22(19,20)18-14(17-12)21-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H,17,18)
InChIKeySCZGULNKBGCPIE-UHFFFAOYSA-N
XLogP3.88
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-chloro-3-[(4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 18580055) is 7-chloro-3-[(4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-chloro-3-[(4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-chloro-3-[(4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(SCc2ccc(F)cc2)Nc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-3-[(4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is SCZGULNKBGCPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O2S2/c15-10-3-6-12-13(7-10)22(19,20)18-14(17-12)21-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H,17,18).
What are the key properties of 7-chloro-3-[(4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-chloro-3-[(4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 356.83 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 18580055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).