(4R)-4-ethyl-8-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide

C10H11F3N2O3S — CID 169261893

IUPAC(4R)-4-ethyl-8-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESCC[C@@H]1CNS(=O)(=O)c2cc(C(F)(F)F)cnc2O1
InChIInChI=1S/C10H11F3N2O3S/c1-2-7-5-15-19(16,17)8-3-6(10(11,12)13)4-14-9(8)18-7/h3-4,7,15H,2,5H2,1H3/t7-/m1/s1
InChIKeyCXGAHFJMBXGUSC-SSDOTTSWSA-N
MW296.27 g/mol
LogP1.55
Rot. Bonds1

About (4R)-4-ethyl-8-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide

(4R)-4-ethyl-8-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide (PubChem CID 169261893) has the molecular formula C10H11F3N2O3S and a molecular weight of 296.27 g/mol. Its IUPAC name is (4R)-4-ethyl-8-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(4R)-4-ethyl-8-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide
PubChem CID169261893
Molecular FormulaC10H11F3N2O3S
Molecular Weight296.27 g/mol
Exact Mass296.04
IUPAC Name(4R)-4-ethyl-8-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESCC[C@@H]1CNS(=O)(=O)c2cc(C(F)(F)F)cnc2O1
InChIInChI=1S/C10H11F3N2O3S/c1-2-7-5-15-19(16,17)8-3-6(10(11,12)13)4-14-9(8)18-7/h3-4,7,15H,2,5H2,1H3/t7-/m1/s1
InChIKeyCXGAHFJMBXGUSC-SSDOTTSWSA-N
XLogP1.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-ethyl-8-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The IUPAC name of (4R)-4-ethyl-8-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide (CID 169261893) is (4R)-4-ethyl-8-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide.
What is the SMILES notation for (4R)-4-ethyl-8-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The canonical SMILES for (4R)-4-ethyl-8-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide is CC[C@@H]1CNS(=O)(=O)c2cc(C(F)(F)F)cnc2O1.
What is the InChIKey of (4R)-4-ethyl-8-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The InChIKey is CXGAHFJMBXGUSC-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H11F3N2O3S/c1-2-7-5-15-19(16,17)8-3-6(10(11,12)13)4-14-9(8)18-7/h3-4,7,15H,2,5H2,1H3/t7-/m1/s1.
What are the key properties of (4R)-4-ethyl-8-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide?
(4R)-4-ethyl-8-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide has a molecular weight of 296.27 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-ethyl-8-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide is sourced from PubChem (CID 169261893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).