(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine

C13H18INO2S — CID 101191700

IUPAC(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2[C@H](C)I)cc1
InChIInChI=1S/C13H18INO2S/c1-10-5-7-12(8-6-10)18(16,17)15-9-3-4-13(15)11(2)14/h5-8,11,13H,3-4,9H2,1-2H3/t11-,13-/m0/s1
InChIKeyFFRLWZONFDZSKV-AAEUAGOBSA-N
MW379.26 g/mol
LogP2.97
Rot. Bonds3

About (2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine

(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 101191700) has the molecular formula C13H18INO2S and a molecular weight of 379.26 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID101191700
Molecular FormulaC13H18INO2S
Molecular Weight379.26 g/mol
Exact Mass379.01
IUPAC Name(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2[C@H](C)I)cc1
InChIInChI=1S/C13H18INO2S/c1-10-5-7-12(8-6-10)18(16,17)15-9-3-4-13(15)11(2)14/h5-8,11,13H,3-4,9H2,1-2H3/t11-,13-/m0/s1
InChIKeyFFRLWZONFDZSKV-AAEUAGOBSA-N
XLogP2.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 52.97
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

(R)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethanol
CID 11659970
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101498741
2-propan-2-yl-1-(4-propan-2-ylphenyl)sulfonylpyrrolidine
CID 138998214
(2R)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-ol
CID 102214953
(S)-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-phenylmethanol
CID 71665857
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 18510639
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 72807316
(1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol
CID 101201550
(3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 162402882

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of (2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine (CID 101191700) is (2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CCC[C@H]2[C@H](C)I)cc1.
What is the InChIKey of (2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is FFRLWZONFDZSKV-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H18INO2S/c1-10-5-7-12(8-6-10)18(16,17)15-9-3-4-13(15)11(2)14/h5-8,11,13H,3-4,9H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 379.26 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 101191700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).