(2S)-2-(iodomethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine

C14H20INO2S — CID 102220489

IUPAC(2S)-2-(iodomethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC(C)(C)C[C@H]2CI)cc1
InChIInChI=1S/C14H20INO2S/c1-11-4-6-13(7-5-11)19(17,18)16-10-14(2,3)8-12(16)9-15/h4-7,12H,8-10H2,1-3H3/t12-/m0/s1
InChIKeyBPJNYLDDSSIQOX-LBPRGKRZSA-N
MW393.29 g/mol
LogP3.22
Rot. Bonds3

About (2S)-2-(iodomethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine

(2S)-2-(iodomethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 102220489) has the molecular formula C14H20INO2S and a molecular weight of 393.29 g/mol. Its IUPAC name is (2S)-2-(iodomethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-(iodomethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID102220489
Molecular FormulaC14H20INO2S
Molecular Weight393.29 g/mol
Exact Mass393.03
IUPAC Name(2S)-2-(iodomethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC(C)(C)C[C@H]2CI)cc1
InChIInChI=1S/C14H20INO2S/c1-11-4-6-13(7-5-11)19(17,18)16-10-14(2,3)8-12(16)9-15/h4-7,12H,8-10H2,1-3H3/t12-/m0/s1
InChIKeyBPJNYLDDSSIQOX-LBPRGKRZSA-N
XLogP3.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(iodomethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of (2S)-2-(iodomethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine (CID 102220489) is (2S)-2-(iodomethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (2S)-2-(iodomethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (2S)-2-(iodomethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CC(C)(C)C[C@H]2CI)cc1.
What is the InChIKey of (2S)-2-(iodomethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is BPJNYLDDSSIQOX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20INO2S/c1-11-4-6-13(7-5-11)19(17,18)16-10-14(2,3)8-12(16)9-15/h4-7,12H,8-10H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-2-(iodomethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine?
(2S)-2-(iodomethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 393.29 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(iodomethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 102220489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).