2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-N-propylbenzenesulfonamide

C15H23N3O2S — CID 43599171

IUPAC2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccccc1N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C15H23N3O2S/c1-2-8-17-21(19,20)15-6-4-3-5-13(15)18-9-7-12-10-16-11-14(12)18/h3-6,12,14,16-17H,2,7-11H2,1H3/t12-,14+/m0/s1
InChIKeyIFIKBKLOQWFADD-GXTWGEPZSA-N
MW309.44 g/mol
LogP1.17
Rot. Bonds5

About 2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-N-propylbenzenesulfonamide

2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-N-propylbenzenesulfonamide (PubChem CID 43599171) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-N-propylbenzenesulfonamide
PubChem CID43599171
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccccc1N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C15H23N3O2S/c1-2-8-17-21(19,20)15-6-4-3-5-13(15)18-9-7-12-10-16-11-14(12)18/h3-6,12,14,16-17H,2,7-11H2,1H3/t12-,14+/m0/s1
InChIKeyIFIKBKLOQWFADD-GXTWGEPZSA-N
XLogP1.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-N-propylbenzenesulfonamide?
The IUPAC name of 2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-N-propylbenzenesulfonamide (CID 43599171) is 2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-N-propylbenzenesulfonamide.
What is the SMILES notation for 2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-N-propylbenzenesulfonamide?
The canonical SMILES for 2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1ccccc1N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of 2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-N-propylbenzenesulfonamide?
The InChIKey is IFIKBKLOQWFADD-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-2-8-17-21(19,20)15-6-4-3-5-13(15)18-9-7-12-10-16-11-14(12)18/h3-6,12,14,16-17H,2,7-11H2,1H3/t12-,14+/m0/s1.
What are the key properties of 2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-N-propylbenzenesulfonamide?
2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-N-propylbenzenesulfonamide has a molecular weight of 309.44 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-N-propylbenzenesulfonamide is sourced from PubChem (CID 43599171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).