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

C16H17F2N3O4S2 — CID 44568930

IUPAC3-benzyl-6-(1,1-difluoroethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCC(F)(F)c1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC(Cc1ccccc1)N2
InChIInChI=1S/C16H17F2N3O4S2/c1-16(17,18)11-8-12-14(9-13(11)26(19,22)23)27(24,25)21-15(20-12)7-10-5-3-2-4-6-10/h2-6,8-9,15,20-21H,7H2,1H3,(H2,19,22,23)
InChIKeyJYDQLCKSZZWSEF-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.72
Rot. Bonds4

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

3-benzyl-6-(1,1-difluoroethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 44568930) has the molecular formula C16H17F2N3O4S2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-benzyl-6-(1,1-difluoroethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name3-benzyl-6-(1,1-difluoroethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID44568930
Molecular FormulaC16H17F2N3O4S2
Molecular Weight417.46 g/mol
Exact Mass417.06
IUPAC Name3-benzyl-6-(1,1-difluoroethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCC(F)(F)c1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC(Cc1ccccc1)N2
InChIInChI=1S/C16H17F2N3O4S2/c1-16(17,18)11-8-12-14(9-13(11)26(19,22)23)27(24,25)21-15(20-12)7-10-5-3-2-4-6-10/h2-6,8-9,15,20-21H,7H2,1H3,(H2,19,22,23)
InChIKeyJYDQLCKSZZWSEF-UHFFFAOYSA-N
XLogP1.72
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(1,1-difluoroethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 3-benzyl-6-(1,1-difluoroethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 44568930) is 3-benzyl-6-(1,1-difluoroethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 3-benzyl-6-(1,1-difluoroethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 3-benzyl-6-(1,1-difluoroethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is CC(F)(F)c1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC(Cc1ccccc1)N2.
What is the InChIKey of 3-benzyl-6-(1,1-difluoroethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is JYDQLCKSZZWSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O4S2/c1-16(17,18)11-8-12-14(9-13(11)26(19,22)23)27(24,25)21-15(20-12)7-10-5-3-2-4-6-10/h2-6,8-9,15,20-21H,7H2,1H3,(H2,19,22,23).
What are the key properties of 3-benzyl-6-(1,1-difluoroethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
3-benzyl-6-(1,1-difluoroethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 417.46 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(1,1-difluoroethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 44568930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).