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

C10H12ClNO3S — CID 169261610

IUPAC(4R)-7-chloro-4-ethyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC[C@@H]1CNS(=O)(=O)c2ccc(Cl)cc2O1
InChIInChI=1S/C10H12ClNO3S/c1-2-8-6-12-16(13,14)10-4-3-7(11)5-9(10)15-8/h3-5,8,12H,2,6H2,1H3/t8-/m1/s1
InChIKeyFHLKVBPHGQQMEX-MRVPVSSYSA-N
MW261.73 g/mol
LogP1.79
Rot. Bonds1

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

(4R)-7-chloro-4-ethyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 169261610) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is (4R)-7-chloro-4-ethyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(4R)-7-chloro-4-ethyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID169261610
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name(4R)-7-chloro-4-ethyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC[C@@H]1CNS(=O)(=O)c2ccc(Cl)cc2O1
InChIInChI=1S/C10H12ClNO3S/c1-2-8-6-12-16(13,14)10-4-3-7(11)5-9(10)15-8/h3-5,8,12H,2,6H2,1H3/t8-/m1/s1
InChIKeyFHLKVBPHGQQMEX-MRVPVSSYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-7-chloro-4-ethyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (4R)-7-chloro-4-ethyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 169261610) is (4R)-7-chloro-4-ethyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (4R)-7-chloro-4-ethyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (4R)-7-chloro-4-ethyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CC[C@@H]1CNS(=O)(=O)c2ccc(Cl)cc2O1.
What is the InChIKey of (4R)-7-chloro-4-ethyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is FHLKVBPHGQQMEX-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c1-2-8-6-12-16(13,14)10-4-3-7(11)5-9(10)15-8/h3-5,8,12H,2,6H2,1H3/t8-/m1/s1.
What are the key properties of (4R)-7-chloro-4-ethyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(4R)-7-chloro-4-ethyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 261.73 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-chloro-4-ethyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 169261610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).