(2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine

C13H19NO2S — CID 174401893

IUPAC(2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine
SMILESCN1CCC[C@H]1CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H19NO2S/c1-14-9-5-8-13(14)11-17(15,16)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/t13-/m0/s1
InChIKeyXDDPVSPXZFJENY-ZDUSSCGKSA-N
MW253.37 g/mol
LogP1.70
Rot. Bonds4

About (2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine

(2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine (PubChem CID 174401893) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is (2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine
PubChem CID174401893
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name(2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine
SMILESCN1CCC[C@H]1CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H19NO2S/c1-14-9-5-8-13(14)11-17(15,16)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/t13-/m0/s1
InChIKeyXDDPVSPXZFJENY-ZDUSSCGKSA-N
XLogP1.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-dimethylpyrrolidine;phenylmethanesulfonic acid
CID 174758648
1-methyl-2-(3-phenylpropyl)pyrrolidine
CID 15758084
4-benzylsulfonyl-1,2-dimethylpiperazine
CID 110707686
1-benzyl-4-(benzylsulfonylmethyl)piperidine
CID 18919882
1-benzylsulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714938
(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
1-(1-benzylsulfonylpyrrolidin-2-yl)-N-methylmethanamine;hydrochloride
CID 119991099
1-methyl-2-[(4-phenylmethoxypiperidin-1-yl)methyl]piperidine
CID 91843602
1-benzyl-N-[(1-methylpyrrolidin-2-yl)methyl]piperidin-4-amine
CID 112721976
(1-methylpyrrolidin-2-yl)methanesulfonyl chloride
CID 127010204
1-[3-(hydroxymethyl)phenyl]-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 106022671
1-benzylsulfonyl-2-decylpyrrolidine
CID 59852625

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine?
The IUPAC name of (2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine (CID 174401893) is (2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine.
What is the SMILES notation for (2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine?
The canonical SMILES for (2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine is CN1CCC[C@H]1CS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine?
The InChIKey is XDDPVSPXZFJENY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-14-9-5-8-13(14)11-17(15,16)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine?
(2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine has a molecular weight of 253.37 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine is sourced from PubChem (CID 174401893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).