(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine

C18H28INO2S — CID 23244311

IUPAC(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine
SMILESCCCCC[C@@H]1[C@@H](I)C[C@H](CC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H28INO2S/c1-4-6-7-8-18-17(19)13-15(5-2)20(18)23(21,22)16-11-9-14(3)10-12-16/h9-12,15,17-18H,4-8,13H2,1-3H3/t15-,17-,18+/m0/s1
InChIKeyIFRIXDXIVDZDCV-RYQLBKOJSA-N
MW449.40 g/mol
LogP4.92
Rot. Bonds7

About (2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine

(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine (PubChem CID 23244311) has the molecular formula C18H28INO2S and a molecular weight of 449.40 g/mol. Its IUPAC name is (2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine.

Molecular Properties

Compound Name(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine
PubChem CID23244311
Molecular FormulaC18H28INO2S
Molecular Weight449.40 g/mol
Exact Mass449.09
IUPAC Name(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine
SMILESCCCCC[C@@H]1[C@@H](I)C[C@H](CC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H28INO2S/c1-4-6-7-8-18-17(19)13-15(5-2)20(18)23(21,22)16-11-9-14(3)10-12-16/h9-12,15,17-18H,4-8,13H2,1-3H3/t15-,17-,18+/m0/s1
InChIKeyIFRIXDXIVDZDCV-RYQLBKOJSA-N
XLogP4.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine?
The IUPAC name of (2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine (CID 23244311) is (2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine.
What is the SMILES notation for (2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine?
The canonical SMILES for (2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine is CCCCC[C@@H]1[C@@H](I)C[C@H](CC)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine?
The InChIKey is IFRIXDXIVDZDCV-RYQLBKOJSA-N. The full InChI is InChI=1S/C18H28INO2S/c1-4-6-7-8-18-17(19)13-15(5-2)20(18)23(21,22)16-11-9-14(3)10-12-16/h9-12,15,17-18H,4-8,13H2,1-3H3/t15-,17-,18+/m0/s1.
What are the key properties of (2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine?
(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine has a molecular weight of 449.40 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine is sourced from PubChem (CID 23244311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).