(4aS,7aS)-N-benzyl-N-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-sulfonamide

C14H21N3O3S — CID 122559715

IUPAC(4aS,7aS)-N-benzyl-N-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-sulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)N1C[C@@H]2NCCO[C@H]2C1
InChIInChI=1S/C14H21N3O3S/c1-16(9-12-5-3-2-4-6-12)21(18,19)17-10-13-14(11-17)20-8-7-15-13/h2-6,13-15H,7-11H2,1H3/t13-,14-/m0/s1
InChIKeyCJIDNTXUNVFABY-KBPBESRZSA-N
MW311.41 g/mol
LogP0.04
Rot. Bonds4

About (4aS,7aS)-N-benzyl-N-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-sulfonamide

(4aS,7aS)-N-benzyl-N-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-sulfonamide (PubChem CID 122559715) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is (4aS,7aS)-N-benzyl-N-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-sulfonamide.

Molecular Properties

Compound Name(4aS,7aS)-N-benzyl-N-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-sulfonamide
PubChem CID122559715
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name(4aS,7aS)-N-benzyl-N-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-sulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)N1C[C@@H]2NCCO[C@H]2C1
InChIInChI=1S/C14H21N3O3S/c1-16(9-12-5-3-2-4-6-12)21(18,19)17-10-13-14(11-17)20-8-7-15-13/h2-6,13-15H,7-11H2,1H3/t13-,14-/m0/s1
InChIKeyCJIDNTXUNVFABY-KBPBESRZSA-N
XLogP0.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,7aS)-N-benzyl-N-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-N-benzyl-N-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-sulfonamide?
The IUPAC name of (4aS,7aS)-N-benzyl-N-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-sulfonamide (CID 122559715) is (4aS,7aS)-N-benzyl-N-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-sulfonamide.
What is the SMILES notation for (4aS,7aS)-N-benzyl-N-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-sulfonamide?
The canonical SMILES for (4aS,7aS)-N-benzyl-N-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-sulfonamide is CN(Cc1ccccc1)S(=O)(=O)N1C[C@@H]2NCCO[C@H]2C1.
What is the InChIKey of (4aS,7aS)-N-benzyl-N-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-sulfonamide?
The InChIKey is CJIDNTXUNVFABY-KBPBESRZSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-16(9-12-5-3-2-4-6-12)21(18,19)17-10-13-14(11-17)20-8-7-15-13/h2-6,13-15H,7-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of (4aS,7aS)-N-benzyl-N-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-sulfonamide?
(4aS,7aS)-N-benzyl-N-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-sulfonamide has a molecular weight of 311.41 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-N-benzyl-N-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-sulfonamide is sourced from PubChem (CID 122559715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).