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

C16H16F3N3O4S2 — CID 154184332

IUPAC1,1-dioxo-3-(2-phenylethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCc1ccccc1)NS2(=O)=O
InChIInChI=1S/C16H16F3N3O4S2/c17-16(18,19)11-8-12-14(9-13(11)27(20,23)24)28(25,26)22-15(21-12)7-6-10-4-2-1-3-5-10/h1-5,8-9,15,21-22H,6-7H2,(H2,20,23,24)
InChIKeyBILBYWOTHCAUDM-UHFFFAOYSA-N
MW435.45 g/mol
LogP2.02
Rot. Bonds4

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

1,1-dioxo-3-(2-phenylethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 154184332) has the molecular formula C16H16F3N3O4S2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 1,1-dioxo-3-(2-phenylethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name1,1-dioxo-3-(2-phenylethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID154184332
Molecular FormulaC16H16F3N3O4S2
Molecular Weight435.45 g/mol
Exact Mass435.05
IUPAC Name1,1-dioxo-3-(2-phenylethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCc1ccccc1)NS2(=O)=O
InChIInChI=1S/C16H16F3N3O4S2/c17-16(18,19)11-8-12-14(9-13(11)27(20,23)24)28(25,26)22-15(21-12)7-6-10-4-2-1-3-5-10/h1-5,8-9,15,21-22H,6-7H2,(H2,20,23,24)
InChIKeyBILBYWOTHCAUDM-UHFFFAOYSA-N
XLogP2.02
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(2-phenylethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 1,1-dioxo-3-(2-phenylethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 154184332) is 1,1-dioxo-3-(2-phenylethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 1,1-dioxo-3-(2-phenylethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 1,1-dioxo-3-(2-phenylethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCc1ccccc1)NS2(=O)=O.
What is the InChIKey of 1,1-dioxo-3-(2-phenylethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is BILBYWOTHCAUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4S2/c17-16(18,19)11-8-12-14(9-13(11)27(20,23)24)28(25,26)22-15(21-12)7-6-10-4-2-1-3-5-10/h1-5,8-9,15,21-22H,6-7H2,(H2,20,23,24).
What are the key properties of 1,1-dioxo-3-(2-phenylethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
1,1-dioxo-3-(2-phenylethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 435.45 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(2-phenylethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 154184332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).