(4R)-8-chloro-4-ethyl-7-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C10H11ClFNO3S — CID 169261933

IUPAC(4R)-8-chloro-4-ethyl-7-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC[C@@H]1CNS(=O)(=O)c2cc(Cl)c(F)cc2O1
InChIInChI=1S/C10H11ClFNO3S/c1-2-6-5-13-17(14,15)10-3-7(11)8(12)4-9(10)16-6/h3-4,6,13H,2,5H2,1H3/t6-/m1/s1
InChIKeyGHZTYEPWIQVBAW-ZCFIWIBFSA-N
MW279.72 g/mol
LogP1.93
Rot. Bonds1

About (4R)-8-chloro-4-ethyl-7-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(4R)-8-chloro-4-ethyl-7-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 169261933) has the molecular formula C10H11ClFNO3S and a molecular weight of 279.72 g/mol. Its IUPAC name is (4R)-8-chloro-4-ethyl-7-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(4R)-8-chloro-4-ethyl-7-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID169261933
Molecular FormulaC10H11ClFNO3S
Molecular Weight279.72 g/mol
Exact Mass279.01
IUPAC Name(4R)-8-chloro-4-ethyl-7-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC[C@@H]1CNS(=O)(=O)c2cc(Cl)c(F)cc2O1
InChIInChI=1S/C10H11ClFNO3S/c1-2-6-5-13-17(14,15)10-3-7(11)8(12)4-9(10)16-6/h3-4,6,13H,2,5H2,1H3/t6-/m1/s1
InChIKeyGHZTYEPWIQVBAW-ZCFIWIBFSA-N
XLogP1.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-chloro-4-ethyl-7-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (4R)-8-chloro-4-ethyl-7-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 169261933) is (4R)-8-chloro-4-ethyl-7-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (4R)-8-chloro-4-ethyl-7-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (4R)-8-chloro-4-ethyl-7-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CC[C@@H]1CNS(=O)(=O)c2cc(Cl)c(F)cc2O1.
What is the InChIKey of (4R)-8-chloro-4-ethyl-7-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is GHZTYEPWIQVBAW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H11ClFNO3S/c1-2-6-5-13-17(14,15)10-3-7(11)8(12)4-9(10)16-6/h3-4,6,13H,2,5H2,1H3/t6-/m1/s1.
What are the key properties of (4R)-8-chloro-4-ethyl-7-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(4R)-8-chloro-4-ethyl-7-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 279.72 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-chloro-4-ethyl-7-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 169261933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).