3-(furan-2-ylmethyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

C13H12F3N3O5S2 — CID 154171340

IUPAC3-(furan-2-ylmethyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccco1)NS2(=O)=O
InChIInChI=1S/C13H12F3N3O5S2/c14-13(15,16)8-5-9-11(6-10(8)25(17,20)21)26(22,23)19-12(18-9)4-7-2-1-3-24-7/h1-3,5-6,12,18-19H,4H2,(H2,17,20,21)
InChIKeyVFIYHFKOGJZXQM-UHFFFAOYSA-N
MW411.38 g/mol
LogP1.22
Rot. Bonds3

About 3-(furan-2-ylmethyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

3-(furan-2-ylmethyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 154171340) has the molecular formula C13H12F3N3O5S2 and a molecular weight of 411.38 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID154171340
Molecular FormulaC13H12F3N3O5S2
Molecular Weight411.38 g/mol
Exact Mass411.02
IUPAC Name3-(furan-2-ylmethyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccco1)NS2(=O)=O
InChIInChI=1S/C13H12F3N3O5S2/c14-13(15,16)8-5-9-11(6-10(8)25(17,20)21)26(22,23)19-12(18-9)4-7-2-1-3-24-7/h1-3,5-6,12,18-19H,4H2,(H2,17,20,21)
InChIKeyVFIYHFKOGJZXQM-UHFFFAOYSA-N
XLogP1.22
TPSA131.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 3-(furan-2-ylmethyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 154171340) is 3-(furan-2-ylmethyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 3-(furan-2-ylmethyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccco1)NS2(=O)=O.
What is the InChIKey of 3-(furan-2-ylmethyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is VFIYHFKOGJZXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O5S2/c14-13(15,16)8-5-9-11(6-10(8)25(17,20)21)26(22,23)19-12(18-9)4-7-2-1-3-24-7/h1-3,5-6,12,18-19H,4H2,(H2,17,20,21).
What are the key properties of 3-(furan-2-ylmethyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
3-(furan-2-ylmethyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 411.38 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 154171340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).