N-butyl-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide

C19H20F3N3O3S — CID 92876216

IUPACN-butyl-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
SMILESCCCCNC(=O)c1ccc([C@@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C19H20F3N3O3S/c1-2-3-10-23-18(26)13-6-4-12(5-7-13)17-24-15-11-14(19(20,21)22)8-9-16(15)29(27,28)25-17/h4-9,11,17,24-25H,2-3,10H2,1H3,(H,23,26)/t17-/m1/s1
InChIKeyXYFRJDULORGJSZ-QGZVFWFLSA-N
MW427.45 g/mol
LogP3.64
Rot. Bonds5

About N-butyl-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide

N-butyl-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide (PubChem CID 92876216) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol. Its IUPAC name is N-butyl-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
PubChem CID92876216
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC NameN-butyl-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
SMILESCCCCNC(=O)c1ccc([C@@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C19H20F3N3O3S/c1-2-3-10-23-18(26)13-6-4-12(5-7-13)17-24-15-11-14(19(20,21)22)8-9-16(15)29(27,28)25-17/h4-9,11,17,24-25H,2-3,10H2,1H3,(H,23,26)/t17-/m1/s1
InChIKeyXYFRJDULORGJSZ-QGZVFWFLSA-N
XLogP3.64
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-butyl-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
The IUPAC name of N-butyl-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide (CID 92876216) is N-butyl-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide.
What is the SMILES notation for N-butyl-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
The canonical SMILES for N-butyl-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide is CCCCNC(=O)c1ccc([C@@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1.
What is the InChIKey of N-butyl-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
The InChIKey is XYFRJDULORGJSZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c1-2-3-10-23-18(26)13-6-4-12(5-7-13)17-24-15-11-14(19(20,21)22)8-9-16(15)29(27,28)25-17/h4-9,11,17,24-25H,2-3,10H2,1H3,(H,23,26)/t17-/m1/s1.
What are the key properties of N-butyl-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
N-butyl-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide has a molecular weight of 427.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide is sourced from PubChem (CID 92876216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).