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

C19H22INO2S — CID 10950521

IUPAC(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
SMILESCC[C@H]1C[C@H](I)[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22INO2S/c1-3-16-13-18(20)19(15-7-5-4-6-8-15)21(16)24(22,23)17-11-9-14(2)10-12-17/h4-12,16,18-19H,3,13H2,1-2H3/t16-,18-,19+/m0/s1
InChIKeyJLBTWBSDNBTSNH-YTQUADARSA-N
MW455.36 g/mol
LogP4.71
Rot. Bonds4

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

(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine (PubChem CID 10950521) has the molecular formula C19H22INO2S and a molecular weight of 455.36 g/mol. Its IUPAC name is (2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine.

Molecular Properties

Compound Name(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
PubChem CID10950521
Molecular FormulaC19H22INO2S
Molecular Weight455.36 g/mol
Exact Mass455.04
IUPAC Name(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
SMILESCC[C@H]1C[C@H](I)[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22INO2S/c1-3-16-13-18(20)19(15-7-5-4-6-8-15)21(16)24(22,23)17-11-9-14(2)10-12-17/h4-12,16,18-19H,3,13H2,1-2H3/t16-,18-,19+/m0/s1
InChIKeyJLBTWBSDNBTSNH-YTQUADARSA-N
XLogP4.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-5-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 101112181
(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine
CID 23244311
[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
CID 11336503
(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
(2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine
CID 46210687
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521
(2S,3R,5S)-3-fluoro-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-ol
CID 132521078
5-ethyl-1-(4-methylphenyl)sulfonyl-3,3-diphenylpyrrolidin-2-one
CID 134958502
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 139255937

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine?
The IUPAC name of (2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine (CID 10950521) is (2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine.
What is the SMILES notation for (2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine?
The canonical SMILES for (2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine is CC[C@H]1C[C@H](I)[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine?
The InChIKey is JLBTWBSDNBTSNH-YTQUADARSA-N. The full InChI is InChI=1S/C19H22INO2S/c1-3-16-13-18(20)19(15-7-5-4-6-8-15)21(16)24(22,23)17-11-9-14(2)10-12-17/h4-12,16,18-19H,3,13H2,1-2H3/t16-,18-,19+/m0/s1.
What are the key properties of (2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine?
(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine has a molecular weight of 455.36 g/mol, XLogP of 4.71, 4 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-phenylpyrrolidine is sourced from PubChem (CID 10950521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).