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

C13H18F3N3O4S2 — CID 76960760

IUPAC(3R)-1,1-dioxo-3-pentyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCCCCC[C@@H]1Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIInChI=1S/C13H18F3N3O4S2/c1-2-3-4-5-12-18-9-6-8(13(14,15)16)10(24(17,20)21)7-11(9)25(22,23)19-12/h6-7,12,18-19H,2-5H2,1H3,(H2,17,20,21)/t12-/m1/s1
InChIKeyAKHXXQAIVSMYIS-GFCCVEGCSA-N
MW401.43 g/mol
LogP1.96
Rot. Bonds5

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

(3R)-1,1-dioxo-3-pentyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 76960760) has the molecular formula C13H18F3N3O4S2 and a molecular weight of 401.43 g/mol. Its IUPAC name is (3R)-1,1-dioxo-3-pentyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name(3R)-1,1-dioxo-3-pentyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID76960760
Molecular FormulaC13H18F3N3O4S2
Molecular Weight401.43 g/mol
Exact Mass401.07
IUPAC Name(3R)-1,1-dioxo-3-pentyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCCCCC[C@@H]1Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIInChI=1S/C13H18F3N3O4S2/c1-2-3-4-5-12-18-9-6-8(13(14,15)16)10(24(17,20)21)7-11(9)25(22,23)19-12/h6-7,12,18-19H,2-5H2,1H3,(H2,17,20,21)/t12-/m1/s1
InChIKeyAKHXXQAIVSMYIS-GFCCVEGCSA-N
XLogP1.96
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1,1-dioxo-3-pentyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of (3R)-1,1-dioxo-3-pentyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 76960760) is (3R)-1,1-dioxo-3-pentyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for (3R)-1,1-dioxo-3-pentyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for (3R)-1,1-dioxo-3-pentyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is CCCCC[C@@H]1Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(=O)(=O)N1.
What is the InChIKey of (3R)-1,1-dioxo-3-pentyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is AKHXXQAIVSMYIS-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18F3N3O4S2/c1-2-3-4-5-12-18-9-6-8(13(14,15)16)10(24(17,20)21)7-11(9)25(22,23)19-12/h6-7,12,18-19H,2-5H2,1H3,(H2,17,20,21)/t12-/m1/s1.
What are the key properties of (3R)-1,1-dioxo-3-pentyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
(3R)-1,1-dioxo-3-pentyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 401.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,1-dioxo-3-pentyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 76960760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).