(2S,4S)-1-ethylsulfonyl-N-methyl-4-phenoxypyrrolidine-2-carboxamide

C14H20N2O4S — CID 110198323

IUPAC(2S,4S)-1-ethylsulfonyl-N-methyl-4-phenoxypyrrolidine-2-carboxamide
SMILESCCS(=O)(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC
InChIInChI=1S/C14H20N2O4S/c1-3-21(18,19)16-10-12(9-13(16)14(17)15-2)20-11-7-5-4-6-8-11/h4-8,12-13H,3,9-10H2,1-2H3,(H,15,17)/t12-,13-/m0/s1
InChIKeyROYWJUFSKVIICK-STQMWFEESA-N
MW312.39 g/mol
LogP0.60
Rot. Bonds5

About (2S,4S)-1-ethylsulfonyl-N-methyl-4-phenoxypyrrolidine-2-carboxamide

(2S,4S)-1-ethylsulfonyl-N-methyl-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 110198323) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is (2S,4S)-1-ethylsulfonyl-N-methyl-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-ethylsulfonyl-N-methyl-4-phenoxypyrrolidine-2-carboxamide
PubChem CID110198323
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name(2S,4S)-1-ethylsulfonyl-N-methyl-4-phenoxypyrrolidine-2-carboxamide
SMILESCCS(=O)(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC
InChIInChI=1S/C14H20N2O4S/c1-3-21(18,19)16-10-12(9-13(16)14(17)15-2)20-11-7-5-4-6-8-11/h4-8,12-13H,3,9-10H2,1-2H3,(H,15,17)/t12-,13-/m0/s1
InChIKeyROYWJUFSKVIICK-STQMWFEESA-N
XLogP0.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-1-ethylsulfonyl-N-methyl-4-phenoxypyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-ethylsulfonyl-N-methyl-4-phenoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-ethylsulfonyl-N-methyl-4-phenoxypyrrolidine-2-carboxamide (CID 110198323) is (2S,4S)-1-ethylsulfonyl-N-methyl-4-phenoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-ethylsulfonyl-N-methyl-4-phenoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-ethylsulfonyl-N-methyl-4-phenoxypyrrolidine-2-carboxamide is CCS(=O)(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC.
What is the InChIKey of (2S,4S)-1-ethylsulfonyl-N-methyl-4-phenoxypyrrolidine-2-carboxamide?
The InChIKey is ROYWJUFSKVIICK-STQMWFEESA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-3-21(18,19)16-10-12(9-13(16)14(17)15-2)20-11-7-5-4-6-8-11/h4-8,12-13H,3,9-10H2,1-2H3,(H,15,17)/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-1-ethylsulfonyl-N-methyl-4-phenoxypyrrolidine-2-carboxamide?
(2S,4S)-1-ethylsulfonyl-N-methyl-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 312.39 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-ethylsulfonyl-N-methyl-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110198323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).