3-[(4-fluorophenyl)methyl]-1,1-dioxo-6-(trifluoromethylsulfanyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

C15H13F4N3O4S3 — CID 3038619

IUPAC3-[(4-fluorophenyl)methyl]-1,1-dioxo-6-(trifluoromethylsulfanyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1SC(F)(F)F)NC(Cc1ccc(F)cc1)NS2(=O)=O
InChIInChI=1S/C15H13F4N3O4S3/c16-9-3-1-8(2-4-9)5-14-21-10-6-11(27-15(17,18)19)13(28(20,23)24)7-12(10)29(25,26)22-14/h1-4,6-7,14,21-22H,5H2,(H2,20,23,24)
InChIKeyOIYTXXHVQYZFNL-UHFFFAOYSA-N
MW471.48 g/mol
LogP2.36
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-1,1-dioxo-6-(trifluoromethylsulfanyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

3-[(4-fluorophenyl)methyl]-1,1-dioxo-6-(trifluoromethylsulfanyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 3038619) has the molecular formula C15H13F4N3O4S3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1,1-dioxo-6-(trifluoromethylsulfanyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-1,1-dioxo-6-(trifluoromethylsulfanyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID3038619
Molecular FormulaC15H13F4N3O4S3
Molecular Weight471.48 g/mol
Exact Mass471.00
IUPAC Name3-[(4-fluorophenyl)methyl]-1,1-dioxo-6-(trifluoromethylsulfanyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1SC(F)(F)F)NC(Cc1ccc(F)cc1)NS2(=O)=O
InChIInChI=1S/C15H13F4N3O4S3/c16-9-3-1-8(2-4-9)5-14-21-10-6-11(27-15(17,18)19)13(28(20,23)24)7-12(10)29(25,26)22-14/h1-4,6-7,14,21-22H,5H2,(H2,20,23,24)
InChIKeyOIYTXXHVQYZFNL-UHFFFAOYSA-N
XLogP2.36
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1,1-dioxo-6-(trifluoromethylsulfanyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-1,1-dioxo-6-(trifluoromethylsulfanyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide (CID 3038619) is 3-[(4-fluorophenyl)methyl]-1,1-dioxo-6-(trifluoromethylsulfanyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1,1-dioxo-6-(trifluoromethylsulfanyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1,1-dioxo-6-(trifluoromethylsulfanyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide is NS(=O)(=O)c1cc2c(cc1SC(F)(F)F)NC(Cc1ccc(F)cc1)NS2(=O)=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1,1-dioxo-6-(trifluoromethylsulfanyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is OIYTXXHVQYZFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N3O4S3/c16-9-3-1-8(2-4-9)5-14-21-10-6-11(27-15(17,18)19)13(28(20,23)24)7-12(10)29(25,26)22-14/h1-4,6-7,14,21-22H,5H2,(H2,20,23,24).
What are the key properties of 3-[(4-fluorophenyl)methyl]-1,1-dioxo-6-(trifluoromethylsulfanyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
3-[(4-fluorophenyl)methyl]-1,1-dioxo-6-(trifluoromethylsulfanyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 471.48 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-1,1-dioxo-6-(trifluoromethylsulfanyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 3038619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).