(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine

C16H24N2O6S2 — CID 159057686

IUPAC(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine
SMILESCNO.CS(=O)(=O)c1ccc(S(=O)(=O)N2[C@@H]3CCC[C@@H]3C[C@@H]2C=O)cc1
InChIInChI=1S/C15H19NO5S2.CH5NO/c1-22(18,19)13-5-7-14(8-6-13)23(20,21)16-12(10-17)9-11-3-2-4-15(11)16;1-2-3/h5-8,10-12,15H,2-4,9H2,1H3;2-3H,1H3/t11-,12-,15-;/m1./s1
InChIKeyJYBKIXGZHIFTFF-KEMQUXJFSA-N
MW404.51 g/mol
LogP0.82
Rot. Bonds4

About (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine

(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine (PubChem CID 159057686) has the molecular formula C16H24N2O6S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine.

Molecular Properties

Compound Name(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine
PubChem CID159057686
Molecular FormulaC16H24N2O6S2
Molecular Weight404.51 g/mol
Exact Mass404.11
IUPAC Name(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine
SMILESCNO.CS(=O)(=O)c1ccc(S(=O)(=O)N2[C@@H]3CCC[C@@H]3C[C@@H]2C=O)cc1
InChIInChI=1S/C15H19NO5S2.CH5NO/c1-22(18,19)13-5-7-14(8-6-13)23(20,21)16-12(10-17)9-11-3-2-4-15(11)16;1-2-3/h5-8,10-12,15H,2-4,9H2,1H3;2-3H,1H3/t11-,12-,15-;/m1./s1
InChIKeyJYBKIXGZHIFTFF-KEMQUXJFSA-N
XLogP0.82
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine
CID 162054328
(2R,3aR,6aR)-N-hydroxy-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
CID 58751643
(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
CID 59980801
1-(4-Methanesulfonylbenzenesulfonyl)octahydrocyclopenta[b]pyrrole-2-carboxylic acid hydroxyamide
CID 72412476
(2R,3aR,6aR)-1-[(E)-2-phenylethenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine
CID 158835936
(2R,3aR,6aR)-1-(4-bromophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine
CID 160345839
(2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine
CID 160722709
4-[[(2R,3aR,6aR)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]benzonitrile;N-methylhydroxylamine
CID 161940881

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine?
The IUPAC name of (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine (CID 159057686) is (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine.
What is the SMILES notation for (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine?
The canonical SMILES for (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine is CNO.CS(=O)(=O)c1ccc(S(=O)(=O)N2[C@@H]3CCC[C@@H]3C[C@@H]2C=O)cc1.
What is the InChIKey of (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine?
The InChIKey is JYBKIXGZHIFTFF-KEMQUXJFSA-N. The full InChI is InChI=1S/C15H19NO5S2.CH5NO/c1-22(18,19)13-5-7-14(8-6-13)23(20,21)16-12(10-17)9-11-3-2-4-15(11)16;1-2-3/h5-8,10-12,15H,2-4,9H2,1H3;2-3H,1H3/t11-,12-,15-;/m1./s1.
What are the key properties of (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine?
(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine has a molecular weight of 404.51 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine is sourced from PubChem (CID 159057686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).