4-[(3aR,6aS)-2-[[5-cyclopropyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide

C27H34N4O5S — CID 152679142

About 4-[(3aR,6aS)-2-[[5-cyclopropyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide

4-[(3aR,6aS)-2-[[5-cyclopropyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide (PubChem CID 152679142) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is 4-[(3aR,6aS)-2-[[5-cyclopropyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3aR,6aS)-2-[[5-cyclopropyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
• PubChem CID: 152679142
• Molecular Formula: C27H34N4O5S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.22
• IUPAC Name: 4-[(3aR,6aS)-2-[[5-cyclopropyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(Cc4cnc(OC5CCOCC5)c(C5CC5)c4)C[C@H]3C2)cc1
• InChI: InChI=1S/C27H34N4O5S/c28-37(33,34)24-5-3-20(4-6-24)27(32)31-16-21-14-30(15-22(21)17-31)13-18-11-25(19-1-2-19)26(29-12-18)36-23-7-9-35-10-8-23/h3-6,11-12,19,21-23H,1-2,7-10,13-17H2,(H2,28,33,34)/t21-,22+
• InChIKey: ZNDUSVAGKSCTFT-SZPZYZBQSA-N
• XLogP: 2.37
• TPSA: 115.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aS)-2-[[5-cyclopropyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide?

The IUPAC name of 4-[(3aR,6aS)-2-[[5-cyclopropyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide (CID 152679142) is 4-[(3aR,6aS)-2-[[5-cyclopropyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide.

What is the SMILES notation for 4-[(3aR,6aS)-2-[[5-cyclopropyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide?

The canonical SMILES for 4-[(3aR,6aS)-2-[[5-cyclopropyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(Cc4cnc(OC5CCOCC5)c(C5CC5)c4)C[C@H]3C2)cc1.

What is the InChIKey of 4-[(3aR,6aS)-2-[[5-cyclopropyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide?

The InChIKey is ZNDUSVAGKSCTFT-SZPZYZBQSA-N. The full InChI is InChI=1S/C27H34N4O5S/c28-37(33,34)24-5-3-20(4-6-24)27(32)31-16-21-14-30(15-22(21)17-31)13-18-11-25(19-1-2-19)26(29-12-18)36-23-7-9-35-10-8-23/h3-6,11-12,19,21-23H,1-2,7-10,13-17H2,(H2,28,33,34)/t21-,22+.

What are the key properties of 4-[(3aR,6aS)-2-[[5-cyclopropyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide?

4-[(3aR,6aS)-2-[[5-cyclopropyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide has a molecular weight of 526.66 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,6aS)-2-[[5-cyclopropyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide is sourced from PubChem (CID 152679142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).