(3S)-3-methyl-7-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C13H18N2O4S — CID 51359762

IUPAC(3S)-3-methyl-7-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@H]1COc2cc(N3CCOCC3)ccc2S(=O)(=O)N1
InChIInChI=1S/C13H18N2O4S/c1-10-9-19-12-8-11(15-4-6-18-7-5-15)2-3-13(12)20(16,17)14-10/h2-3,8,10,14H,4-7,9H2,1H3/t10-/m0/s1
InChIKeyFTRNALPFJUOXSE-JTQLQIEISA-N
MW298.36 g/mol
LogP0.58
Rot. Bonds1

About (3S)-3-methyl-7-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(3S)-3-methyl-7-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359762) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (3S)-3-methyl-7-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-methyl-7-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID51359762
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(3S)-3-methyl-7-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@H]1COc2cc(N3CCOCC3)ccc2S(=O)(=O)N1
InChIInChI=1S/C13H18N2O4S/c1-10-9-19-12-8-11(15-4-6-18-7-5-15)2-3-13(12)20(16,17)14-10/h2-3,8,10,14H,4-7,9H2,1H3/t10-/m0/s1
InChIKeyFTRNALPFJUOXSE-JTQLQIEISA-N
XLogP0.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-7-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (3S)-3-methyl-7-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359762) is (3S)-3-methyl-7-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (3S)-3-methyl-7-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (3S)-3-methyl-7-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is C[C@H]1COc2cc(N3CCOCC3)ccc2S(=O)(=O)N1.
What is the InChIKey of (3S)-3-methyl-7-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is FTRNALPFJUOXSE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10-9-19-12-8-11(15-4-6-18-7-5-15)2-3-13(12)20(16,17)14-10/h2-3,8,10,14H,4-7,9H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-methyl-7-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(3S)-3-methyl-7-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 298.36 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-7-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).