(3aS,6aS)-5-(benzenesulfonylcarbamoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C14H17N3O5S — CID 46991228

IUPAC(3aS,6aS)-5-(benzenesulfonylcarbamoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(NS(=O)(=O)c1ccccc1)N1C[C@@H]2CNC[C@]2(C(=O)O)C1
InChIInChI=1S/C14H17N3O5S/c18-12(19)14-8-15-6-10(14)7-17(9-14)13(20)16-23(21,22)11-4-2-1-3-5-11/h1-5,10,15H,6-9H2,(H,16,20)(H,18,19)/t10-,14-/m0/s1
InChIKeyWUAGUSGDMNCRSC-HZMBPMFUSA-N
MW339.37 g/mol
LogP-0.31
Rot. Bonds3

About (3aS,6aS)-5-(benzenesulfonylcarbamoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(benzenesulfonylcarbamoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 46991228) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is (3aS,6aS)-5-(benzenesulfonylcarbamoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(benzenesulfonylcarbamoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID46991228
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name(3aS,6aS)-5-(benzenesulfonylcarbamoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(NS(=O)(=O)c1ccccc1)N1C[C@@H]2CNC[C@]2(C(=O)O)C1
InChIInChI=1S/C14H17N3O5S/c18-12(19)14-8-15-6-10(14)7-17(9-14)13(20)16-23(21,22)11-4-2-1-3-5-11/h1-5,10,15H,6-9H2,(H,16,20)(H,18,19)/t10-,14-/m0/s1
InChIKeyWUAGUSGDMNCRSC-HZMBPMFUSA-N
XLogP-0.31
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(benzenesulfonylcarbamoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(benzenesulfonylcarbamoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 46991228) is (3aS,6aS)-5-(benzenesulfonylcarbamoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(benzenesulfonylcarbamoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(benzenesulfonylcarbamoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(NS(=O)(=O)c1ccccc1)N1C[C@@H]2CNC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(benzenesulfonylcarbamoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is WUAGUSGDMNCRSC-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H17N3O5S/c18-12(19)14-8-15-6-10(14)7-17(9-14)13(20)16-23(21,22)11-4-2-1-3-5-11/h1-5,10,15H,6-9H2,(H,16,20)(H,18,19)/t10-,14-/m0/s1.
What are the key properties of (3aS,6aS)-5-(benzenesulfonylcarbamoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(benzenesulfonylcarbamoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 339.37 g/mol, XLogP of -0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(benzenesulfonylcarbamoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 46991228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).