N-benzyl-3a-(hydroxymethyl)-N-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide

C15H23N3O3S — CID 137337028

IUPACN-benzyl-3a-(hydroxymethyl)-N-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)N1CC2CNCC2(CO)C1
InChIInChI=1S/C15H23N3O3S/c1-17(8-13-5-3-2-4-6-13)22(20,21)18-9-14-7-16-10-15(14,11-18)12-19/h2-6,14,16,19H,7-12H2,1H3
InChIKeyUXVFWYMMVNZQGR-UHFFFAOYSA-N
MW325.43 g/mol
LogP-0.12
Rot. Bonds5

About N-benzyl-3a-(hydroxymethyl)-N-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide

N-benzyl-3a-(hydroxymethyl)-N-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide (PubChem CID 137337028) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-benzyl-3a-(hydroxymethyl)-N-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide.

Molecular Properties

Compound NameN-benzyl-3a-(hydroxymethyl)-N-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide
PubChem CID137337028
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC NameN-benzyl-3a-(hydroxymethyl)-N-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)N1CC2CNCC2(CO)C1
InChIInChI=1S/C15H23N3O3S/c1-17(8-13-5-3-2-4-6-13)22(20,21)18-9-14-7-16-10-15(14,11-18)12-19/h2-6,14,16,19H,7-12H2,1H3
InChIKeyUXVFWYMMVNZQGR-UHFFFAOYSA-N
XLogP-0.12
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3a-(hydroxymethyl)-N-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide?
The IUPAC name of N-benzyl-3a-(hydroxymethyl)-N-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide (CID 137337028) is N-benzyl-3a-(hydroxymethyl)-N-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide.
What is the SMILES notation for N-benzyl-3a-(hydroxymethyl)-N-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide?
The canonical SMILES for N-benzyl-3a-(hydroxymethyl)-N-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide is CN(Cc1ccccc1)S(=O)(=O)N1CC2CNCC2(CO)C1.
What is the InChIKey of N-benzyl-3a-(hydroxymethyl)-N-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide?
The InChIKey is UXVFWYMMVNZQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-17(8-13-5-3-2-4-6-13)22(20,21)18-9-14-7-16-10-15(14,11-18)12-19/h2-6,14,16,19H,7-12H2,1H3.
What are the key properties of N-benzyl-3a-(hydroxymethyl)-N-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide?
N-benzyl-3a-(hydroxymethyl)-N-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide has a molecular weight of 325.43 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3a-(hydroxymethyl)-N-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide is sourced from PubChem (CID 137337028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).