(3aR,4S,6aS)-N,N-dimethyl-2-(3-methyloxetane-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide

C19H27N3O4S — CID 170508275

IUPAC(3aR,4S,6aS)-N,N-dimethyl-2-(3-methyloxetane-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@@H]2CN(C(=O)C3(C)COC3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C19H27N3O4S/c1-19(12-26-13-19)18(23)21-9-15-10-22(27(24,25)20(2)3)17(16(15)11-21)14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3/t15-,16-,17+/m0/s1
InChIKeyAPLQPYMHZGXURM-YESZJQIVSA-N
MW393.51 g/mol
LogP0.96
Rot. Bonds4

About (3aR,4S,6aS)-N,N-dimethyl-2-(3-methyloxetane-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide

(3aR,4S,6aS)-N,N-dimethyl-2-(3-methyloxetane-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide (PubChem CID 170508275) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is (3aR,4S,6aS)-N,N-dimethyl-2-(3-methyloxetane-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,6aS)-N,N-dimethyl-2-(3-methyloxetane-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide
PubChem CID170508275
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name(3aR,4S,6aS)-N,N-dimethyl-2-(3-methyloxetane-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@@H]2CN(C(=O)C3(C)COC3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C19H27N3O4S/c1-19(12-26-13-19)18(23)21-9-15-10-22(27(24,25)20(2)3)17(16(15)11-21)14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3/t15-,16-,17+/m0/s1
InChIKeyAPLQPYMHZGXURM-YESZJQIVSA-N
XLogP0.96
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6aS)-N,N-dimethyl-2-(3-methyloxetane-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-N,N-dimethyl-2-(3-methyloxetane-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide?
The IUPAC name of (3aR,4S,6aS)-N,N-dimethyl-2-(3-methyloxetane-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide (CID 170508275) is (3aR,4S,6aS)-N,N-dimethyl-2-(3-methyloxetane-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide.
What is the SMILES notation for (3aR,4S,6aS)-N,N-dimethyl-2-(3-methyloxetane-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide?
The canonical SMILES for (3aR,4S,6aS)-N,N-dimethyl-2-(3-methyloxetane-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide is CN(C)S(=O)(=O)N1C[C@@H]2CN(C(=O)C3(C)COC3)C[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of (3aR,4S,6aS)-N,N-dimethyl-2-(3-methyloxetane-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide?
The InChIKey is APLQPYMHZGXURM-YESZJQIVSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-19(12-26-13-19)18(23)21-9-15-10-22(27(24,25)20(2)3)17(16(15)11-21)14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3/t15-,16-,17+/m0/s1.
What are the key properties of (3aR,4S,6aS)-N,N-dimethyl-2-(3-methyloxetane-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide?
(3aR,4S,6aS)-N,N-dimethyl-2-(3-methyloxetane-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide has a molecular weight of 393.51 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-N,N-dimethyl-2-(3-methyloxetane-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide is sourced from PubChem (CID 170508275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).