(3aR,10aS)-2-propyl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine 5,5-dioxide

C13H18N2O3S — CID 125417304

IUPAC(3aR,10aS)-2-propyl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine 5,5-dioxide
SMILESCCCN1C[C@@H]2Oc3ccccc3S(=O)(=O)N[C@@H]2C1
InChIInChI=1S/C13H18N2O3S/c1-2-7-15-8-10-12(9-15)18-11-5-3-4-6-13(11)19(16,17)14-10/h3-6,10,12,14H,2,7-9H2,1H3/t10-,12+/m1/s1
InChIKeyDOTJHKBFQGCTDJ-PWSUYJOCSA-N
MW282.36 g/mol
LogP0.82
Rot. Bonds2

About (3aR,10aS)-2-propyl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine 5,5-dioxide

(3aR,10aS)-2-propyl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine 5,5-dioxide (PubChem CID 125417304) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is (3aR,10aS)-2-propyl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine 5,5-dioxide.

Molecular Properties

Compound Name(3aR,10aS)-2-propyl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine 5,5-dioxide
PubChem CID125417304
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name(3aR,10aS)-2-propyl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine 5,5-dioxide
SMILESCCCN1C[C@@H]2Oc3ccccc3S(=O)(=O)N[C@@H]2C1
InChIInChI=1S/C13H18N2O3S/c1-2-7-15-8-10-12(9-15)18-11-5-3-4-6-13(11)19(16,17)14-10/h3-6,10,12,14H,2,7-9H2,1H3/t10-,12+/m1/s1
InChIKeyDOTJHKBFQGCTDJ-PWSUYJOCSA-N
XLogP0.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-2-propyl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine 5,5-dioxide?
The IUPAC name of (3aR,10aS)-2-propyl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine 5,5-dioxide (CID 125417304) is (3aR,10aS)-2-propyl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine 5,5-dioxide.
What is the SMILES notation for (3aR,10aS)-2-propyl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine 5,5-dioxide?
The canonical SMILES for (3aR,10aS)-2-propyl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine 5,5-dioxide is CCCN1C[C@@H]2Oc3ccccc3S(=O)(=O)N[C@@H]2C1.
What is the InChIKey of (3aR,10aS)-2-propyl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine 5,5-dioxide?
The InChIKey is DOTJHKBFQGCTDJ-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-2-7-15-8-10-12(9-15)18-11-5-3-4-6-13(11)19(16,17)14-10/h3-6,10,12,14H,2,7-9H2,1H3/t10-,12+/m1/s1.
What are the key properties of (3aR,10aS)-2-propyl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine 5,5-dioxide?
(3aR,10aS)-2-propyl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine 5,5-dioxide has a molecular weight of 282.36 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-2-propyl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine 5,5-dioxide is sourced from PubChem (CID 125417304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).