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

C21H26INO2S — CID 101112181

IUPAC(2R,3S,5R)-5-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
SMILESCCCC[C@@H]1C[C@H](I)[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26INO2S/c1-3-4-10-18-15-20(22)21(17-8-6-5-7-9-17)23(18)26(24,25)19-13-11-16(2)12-14-19/h5-9,11-14,18,20-21H,3-4,10,15H2,1-2H3/t18-,20+,21-/m1/s1
InChIKeyUDIQRKXEGFIADU-HLAWJBBLSA-N
MW483.42 g/mol
LogP5.49
Rot. Bonds6

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

(2R,3S,5R)-5-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine (PubChem CID 101112181) has the molecular formula C21H26INO2S and a molecular weight of 483.42 g/mol. Its IUPAC name is (2R,3S,5R)-5-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine.

Molecular Properties

Compound Name(2R,3S,5R)-5-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
PubChem CID101112181
Molecular FormulaC21H26INO2S
Molecular Weight483.42 g/mol
Exact Mass483.07
IUPAC Name(2R,3S,5R)-5-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
SMILESCCCC[C@@H]1C[C@H](I)[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26INO2S/c1-3-4-10-18-15-20(22)21(17-8-6-5-7-9-17)23(18)26(24,25)19-13-11-16(2)12-14-19/h5-9,11-14,18,20-21H,3-4,10,15H2,1-2H3/t18-,20+,21-/m1/s1
InChIKeyUDIQRKXEGFIADU-HLAWJBBLSA-N
XLogP5.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 55.49
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,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 10950521
(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine
CID 23244311
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
(2S,4S)-3-(benzenesulfonyl)-4-butyl-2-phenyl-1,3-oxazolidine
CID 102045763
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
CID 11336503
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine?
The IUPAC name of (2R,3S,5R)-5-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine (CID 101112181) is (2R,3S,5R)-5-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine.
What is the SMILES notation for (2R,3S,5R)-5-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine?
The canonical SMILES for (2R,3S,5R)-5-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine is CCCC[C@@H]1C[C@H](I)[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3S,5R)-5-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine?
The InChIKey is UDIQRKXEGFIADU-HLAWJBBLSA-N. The full InChI is InChI=1S/C21H26INO2S/c1-3-4-10-18-15-20(22)21(17-8-6-5-7-9-17)23(18)26(24,25)19-13-11-16(2)12-14-19/h5-9,11-14,18,20-21H,3-4,10,15H2,1-2H3/t18-,20+,21-/m1/s1.
What are the key properties of (2R,3S,5R)-5-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine?
(2R,3S,5R)-5-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine has a molecular weight of 483.42 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine is sourced from PubChem (CID 101112181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).