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

C15H19NO5S2 — CID 59980801

IUPAC(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2[C@@H]3CCC[C@@H]3C[C@@H]2C=O)cc1
InChIInChI=1S/C15H19NO5S2/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/h5-8,10-12,15H,2-4,9H2,1H3/t11-,12-,15-/m1/s1
InChIKeyIQSNJSCUSGXVFU-LALPHHSUSA-N
MW357.45 g/mol
LogP1.22
Rot. Bonds4

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

(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde (PubChem CID 59980801) has the molecular formula C15H19NO5S2 and a molecular weight of 357.45 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.

Molecular Properties

Compound Name(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
PubChem CID59980801
Molecular FormulaC15H19NO5S2
Molecular Weight357.45 g/mol
Exact Mass357.07
IUPAC Name(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2[C@@H]3CCC[C@@H]3C[C@@H]2C=O)cc1
InChIInChI=1S/C15H19NO5S2/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/h5-8,10-12,15H,2-4,9H2,1H3/t11-,12-,15-/m1/s1
InChIKeyIQSNJSCUSGXVFU-LALPHHSUSA-N
XLogP1.22
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
CID 59980804
(2S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-methylsulfanylethyl)pyrrolidine-2-carbaldehyde
CID 166443892
(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 54141915
(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-carboxylic acid
CID 59424861
(2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
CID 59980800
(2R,3aR,6aR)-1-[(E)-2-phenylethenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
CID 59980809
1-(4-Methanesulfonylbenzenesulfonyl)octahydrocyclopenta-[b]pyrrole-2-carboxylic acid
CID 68459175
1-(4-Methanesulfonylbenzenesulfonyl)octahydrocyclopenta[b]pyrrole-2-carboxylic acid hydroxyamide
CID 72412476
(2R,3aR,6aR)-1-(2-phenylethenylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
CID 91441504
(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine
CID 159057686

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?
The IUPAC name of (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde (CID 59980801) is (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde.
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?
The canonical SMILES for (2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde is 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?
The InChIKey is IQSNJSCUSGXVFU-LALPHHSUSA-N. The full InChI is InChI=1S/C15H19NO5S2/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/h5-8,10-12,15H,2-4,9H2,1H3/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?
(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde has a molecular weight of 357.45 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 59980801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).