6-[(3aR,6aR)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide

C28H34N4O6S — CID 118394068

IUPAC6-[(3aR,6aR)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)c4cc(OCC5CCOCC5)cc(C5CC5)c4)C[C@@H]3C2)nc1
InChIInChI=1S/C28H34N4O6S/c29-39(35,36)25-3-4-26(30-12-25)28(34)32-15-22-13-31(14-23(22)16-32)27(33)21-9-20(19-1-2-19)10-24(11-21)38-17-18-5-7-37-8-6-18/h3-4,9-12,18-19,22-23H,1-2,5-8,13-17H2,(H2,29,35,36)/t22-,23-/m1/s1
InChIKeyAYAHXXHIFQAONW-DHIUTWEWSA-N
MW554.67 g/mol
LogP2.26
Rot. Bonds7

About 6-[(3aR,6aR)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide

6-[(3aR,6aR)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide (PubChem CID 118394068) has the molecular formula C28H34N4O6S and a molecular weight of 554.67 g/mol. Its IUPAC name is 6-[(3aR,6aR)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[(3aR,6aR)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide
PubChem CID118394068
Molecular FormulaC28H34N4O6S
Molecular Weight554.67 g/mol
Exact Mass554.22
IUPAC Name6-[(3aR,6aR)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)c4cc(OCC5CCOCC5)cc(C5CC5)c4)C[C@@H]3C2)nc1
InChIInChI=1S/C28H34N4O6S/c29-39(35,36)25-3-4-26(30-12-25)28(34)32-15-22-13-31(14-23(22)16-32)27(33)21-9-20(19-1-2-19)10-24(11-21)38-17-18-5-7-37-8-6-18/h3-4,9-12,18-19,22-23H,1-2,5-8,13-17H2,(H2,29,35,36)/t22-,23-/m1/s1
InChIKeyAYAHXXHIFQAONW-DHIUTWEWSA-N
XLogP2.26
TPSA132.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(3aR,6aR)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,6aR)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide?
The IUPAC name of 6-[(3aR,6aR)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide (CID 118394068) is 6-[(3aR,6aR)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[(3aR,6aR)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[(3aR,6aR)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide is NS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)c4cc(OCC5CCOCC5)cc(C5CC5)c4)C[C@@H]3C2)nc1.
What is the InChIKey of 6-[(3aR,6aR)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide?
The InChIKey is AYAHXXHIFQAONW-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H34N4O6S/c29-39(35,36)25-3-4-26(30-12-25)28(34)32-15-22-13-31(14-23(22)16-32)27(33)21-9-20(19-1-2-19)10-24(11-21)38-17-18-5-7-37-8-6-18/h3-4,9-12,18-19,22-23H,1-2,5-8,13-17H2,(H2,29,35,36)/t22-,23-/m1/s1.
What are the key properties of 6-[(3aR,6aR)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide?
6-[(3aR,6aR)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide has a molecular weight of 554.67 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,6aR)-5-[3-cyclopropyl-5-(oxan-4-ylmethoxy)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide is sourced from PubChem (CID 118394068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).