1,1-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide

C9H6F5N3O4S2 — CID 23276278

IUPAC1,1-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)C(F)(F)F)NC=NS2(=O)=O
InChIInChI=1S/C9H6F5N3O4S2/c10-8(11,9(12,13)14)4-1-5-7(2-6(4)22(15,18)19)23(20,21)17-3-16-5/h1-3H,(H,16,17)(H2,15,18,19)
InChIKeyHCQSIQSBDPOLMM-UHFFFAOYSA-N
MW379.29 g/mol
LogP1.13
Rot. Bonds2

About 1,1-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide

1,1-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 23276278) has the molecular formula C9H6F5N3O4S2 and a molecular weight of 379.29 g/mol. Its IUPAC name is 1,1-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name1,1-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID23276278
Molecular FormulaC9H6F5N3O4S2
Molecular Weight379.29 g/mol
Exact Mass378.97
IUPAC Name1,1-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)C(F)(F)F)NC=NS2(=O)=O
InChIInChI=1S/C9H6F5N3O4S2/c10-8(11,9(12,13)14)4-1-5-7(2-6(4)22(15,18)19)23(20,21)17-3-16-5/h1-3H,(H,16,17)(H2,15,18,19)
InChIKeyHCQSIQSBDPOLMM-UHFFFAOYSA-N
XLogP1.13
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 1,1-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 23276278) is 1,1-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 1,1-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 1,1-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide is NS(=O)(=O)c1cc2c(cc1C(F)(F)C(F)(F)F)NC=NS2(=O)=O.
What is the InChIKey of 1,1-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is HCQSIQSBDPOLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5N3O4S2/c10-8(11,9(12,13)14)4-1-5-7(2-6(4)22(15,18)19)23(20,21)17-3-16-5/h1-3H,(H,16,17)(H2,15,18,19).
What are the key properties of 1,1-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
1,1-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 379.29 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 23276278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).