3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide

C15H14F3N3O2S2 — CID 54470973

IUPAC3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2
InChIInChI=1S/C15H14F3N3O2S2/c16-15(17,18)10-7-11-12(8-13(10)25(19,22)23)24-21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)
InChIKeyXIILHZJZALUPNC-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.94
Rot. Bonds3

About 3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide

3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 54470973) has the molecular formula C15H14F3N3O2S2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide
PubChem CID54470973
Molecular FormulaC15H14F3N3O2S2
Molecular Weight389.42 g/mol
Exact Mass389.05
IUPAC Name3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2
InChIInChI=1S/C15H14F3N3O2S2/c16-15(17,18)10-7-11-12(8-13(10)25(19,22)23)24-21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)
InChIKeyXIILHZJZALUPNC-UHFFFAOYSA-N
XLogP2.94
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide (CID 54470973) is 3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide is NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2.
What is the InChIKey of 3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is XIILHZJZALUPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2S2/c16-15(17,18)10-7-11-12(8-13(10)25(19,22)23)24-21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23).
What are the key properties of 3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide?
3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 389.42 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 54470973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).