(3R,3aS,9bS)-1,5-dimethyl-3-phenyl-2,3,3a,9b-tetrahydropyrrolo[3,2-c][2,1]benzothiazine 4,4-dioxide

C18H20N2O2S — CID 139228443

IUPAC(3R,3aS,9bS)-1,5-dimethyl-3-phenyl-2,3,3a,9b-tetrahydropyrrolo[3,2-c][2,1]benzothiazine 4,4-dioxide
SMILESCN1C[C@@H](c2ccccc2)[C@H]2[C@@H]1c1ccccc1N(C)S2(=O)=O
InChIInChI=1S/C18H20N2O2S/c1-19-12-15(13-8-4-3-5-9-13)18-17(19)14-10-6-7-11-16(14)20(2)23(18,21)22/h3-11,15,17-18H,12H2,1-2H3/t15-,17-,18-/m0/s1
InChIKeyASWVCPHNOFCLQP-SZMVWBNQSA-N
MW328.44 g/mol
LogP2.61
Rot. Bonds1

About (3R,3aS,9bS)-1,5-dimethyl-3-phenyl-2,3,3a,9b-tetrahydropyrrolo[3,2-c][2,1]benzothiazine 4,4-dioxide

(3R,3aS,9bS)-1,5-dimethyl-3-phenyl-2,3,3a,9b-tetrahydropyrrolo[3,2-c][2,1]benzothiazine 4,4-dioxide (PubChem CID 139228443) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is (3R,3aS,9bS)-1,5-dimethyl-3-phenyl-2,3,3a,9b-tetrahydropyrrolo[3,2-c][2,1]benzothiazine 4,4-dioxide.

Molecular Properties

Compound Name(3R,3aS,9bS)-1,5-dimethyl-3-phenyl-2,3,3a,9b-tetrahydropyrrolo[3,2-c][2,1]benzothiazine 4,4-dioxide
PubChem CID139228443
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name(3R,3aS,9bS)-1,5-dimethyl-3-phenyl-2,3,3a,9b-tetrahydropyrrolo[3,2-c][2,1]benzothiazine 4,4-dioxide
SMILESCN1C[C@@H](c2ccccc2)[C@H]2[C@@H]1c1ccccc1N(C)S2(=O)=O
InChIInChI=1S/C18H20N2O2S/c1-19-12-15(13-8-4-3-5-9-13)18-17(19)14-10-6-7-11-16(14)20(2)23(18,21)22/h3-11,15,17-18H,12H2,1-2H3/t15-,17-,18-/m0/s1
InChIKeyASWVCPHNOFCLQP-SZMVWBNQSA-N
XLogP2.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,9bS)-1,5-dimethyl-3-phenyl-2,3,3a,9b-tetrahydropyrrolo[3,2-c][2,1]benzothiazine 4,4-dioxide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9bS)-1,5-dimethyl-3-phenyl-2,3,3a,9b-tetrahydropyrrolo[3,2-c][2,1]benzothiazine 4,4-dioxide?
The IUPAC name of (3R,3aS,9bS)-1,5-dimethyl-3-phenyl-2,3,3a,9b-tetrahydropyrrolo[3,2-c][2,1]benzothiazine 4,4-dioxide (CID 139228443) is (3R,3aS,9bS)-1,5-dimethyl-3-phenyl-2,3,3a,9b-tetrahydropyrrolo[3,2-c][2,1]benzothiazine 4,4-dioxide.
What is the SMILES notation for (3R,3aS,9bS)-1,5-dimethyl-3-phenyl-2,3,3a,9b-tetrahydropyrrolo[3,2-c][2,1]benzothiazine 4,4-dioxide?
The canonical SMILES for (3R,3aS,9bS)-1,5-dimethyl-3-phenyl-2,3,3a,9b-tetrahydropyrrolo[3,2-c][2,1]benzothiazine 4,4-dioxide is CN1C[C@@H](c2ccccc2)[C@H]2[C@@H]1c1ccccc1N(C)S2(=O)=O.
What is the InChIKey of (3R,3aS,9bS)-1,5-dimethyl-3-phenyl-2,3,3a,9b-tetrahydropyrrolo[3,2-c][2,1]benzothiazine 4,4-dioxide?
The InChIKey is ASWVCPHNOFCLQP-SZMVWBNQSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-19-12-15(13-8-4-3-5-9-13)18-17(19)14-10-6-7-11-16(14)20(2)23(18,21)22/h3-11,15,17-18H,12H2,1-2H3/t15-,17-,18-/m0/s1.
What are the key properties of (3R,3aS,9bS)-1,5-dimethyl-3-phenyl-2,3,3a,9b-tetrahydropyrrolo[3,2-c][2,1]benzothiazine 4,4-dioxide?
(3R,3aS,9bS)-1,5-dimethyl-3-phenyl-2,3,3a,9b-tetrahydropyrrolo[3,2-c][2,1]benzothiazine 4,4-dioxide has a molecular weight of 328.44 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9bS)-1,5-dimethyl-3-phenyl-2,3,3a,9b-tetrahydropyrrolo[3,2-c][2,1]benzothiazine 4,4-dioxide is sourced from PubChem (CID 139228443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).