3-benzyl-1,1-dioxo-N-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

C18H20F3N3O4S2 — CID 58979776

IUPAC3-benzyl-1,1-dioxo-N-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCC(C)NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O
InChIInChI=1S/C18H20F3N3O4S2/c1-11(2)23-29(25,26)15-10-16-14(9-13(15)18(19,20)21)22-17(24-30(16,27)28)8-12-6-4-3-5-7-12/h3-7,9-11,17,22-24H,8H2,1-2H3
InChIKeyRLAXBPZYSHAMEW-UHFFFAOYSA-N
MW463.50 g/mol
LogP2.66
Rot. Bonds5

About 3-benzyl-1,1-dioxo-N-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

3-benzyl-1,1-dioxo-N-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 58979776) has the molecular formula C18H20F3N3O4S2 and a molecular weight of 463.50 g/mol. Its IUPAC name is 3-benzyl-1,1-dioxo-N-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name3-benzyl-1,1-dioxo-N-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID58979776
Molecular FormulaC18H20F3N3O4S2
Molecular Weight463.50 g/mol
Exact Mass463.08
IUPAC Name3-benzyl-1,1-dioxo-N-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCC(C)NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O
InChIInChI=1S/C18H20F3N3O4S2/c1-11(2)23-29(25,26)15-10-16-14(9-13(15)18(19,20)21)22-17(24-30(16,27)28)8-12-6-4-3-5-7-12/h3-7,9-11,17,22-24H,8H2,1-2H3
InChIKeyRLAXBPZYSHAMEW-UHFFFAOYSA-N
XLogP2.66
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,1-dioxo-N-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 3-benzyl-1,1-dioxo-N-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 58979776) is 3-benzyl-1,1-dioxo-N-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 3-benzyl-1,1-dioxo-N-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 3-benzyl-1,1-dioxo-N-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is CC(C)NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O.
What is the InChIKey of 3-benzyl-1,1-dioxo-N-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is RLAXBPZYSHAMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4S2/c1-11(2)23-29(25,26)15-10-16-14(9-13(15)18(19,20)21)22-17(24-30(16,27)28)8-12-6-4-3-5-7-12/h3-7,9-11,17,22-24H,8H2,1-2H3.
What are the key properties of 3-benzyl-1,1-dioxo-N-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
3-benzyl-1,1-dioxo-N-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 463.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,1-dioxo-N-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 58979776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).