(3,5-dichlorophenyl)sulfonyl (2S)-3,3-dimethylpyrrolidine-2-carboxylate

C13H15Cl2NO4S — CID 20828582

IUPAC(3,5-dichlorophenyl)sulfonyl (2S)-3,3-dimethylpyrrolidine-2-carboxylate
SMILESCC1(C)CCN[C@@H]1C(=O)OS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H15Cl2NO4S/c1-13(2)3-4-16-11(13)12(17)20-21(18,19)10-6-8(14)5-9(15)7-10/h5-7,11,16H,3-4H2,1-2H3/t11-/m1/s1
InChIKeyMOCXBLPXSSETSL-LLVKDONJSA-N
MW352.24 g/mol
LogP2.61
Rot. Bonds3

About (3,5-dichlorophenyl)sulfonyl (2S)-3,3-dimethylpyrrolidine-2-carboxylate

(3,5-dichlorophenyl)sulfonyl (2S)-3,3-dimethylpyrrolidine-2-carboxylate (PubChem CID 20828582) has the molecular formula C13H15Cl2NO4S and a molecular weight of 352.24 g/mol. Its IUPAC name is (3,5-dichlorophenyl)sulfonyl (2S)-3,3-dimethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)sulfonyl (2S)-3,3-dimethylpyrrolidine-2-carboxylate
PubChem CID20828582
Molecular FormulaC13H15Cl2NO4S
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC Name(3,5-dichlorophenyl)sulfonyl (2S)-3,3-dimethylpyrrolidine-2-carboxylate
SMILESCC1(C)CCN[C@@H]1C(=O)OS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H15Cl2NO4S/c1-13(2)3-4-16-11(13)12(17)20-21(18,19)10-6-8(14)5-9(15)7-10/h5-7,11,16H,3-4H2,1-2H3/t11-/m1/s1
InChIKeyMOCXBLPXSSETSL-LLVKDONJSA-N
XLogP2.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (3,5-dichlorophenyl)sulfonyl (2S)-3,3-dimethylpyrrolidine-2-carboxylate 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 (3,5-dichlorophenyl)sulfonyl (2S)-3,3-dimethylpyrrolidine-2-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)sulfonyl (2S)-3,3-dimethylpyrrolidine-2-carboxylate (CID 20828582) is (3,5-dichlorophenyl)sulfonyl (2S)-3,3-dimethylpyrrolidine-2-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)sulfonyl (2S)-3,3-dimethylpyrrolidine-2-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)sulfonyl (2S)-3,3-dimethylpyrrolidine-2-carboxylate is CC1(C)CCN[C@@H]1C(=O)OS(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3,5-dichlorophenyl)sulfonyl (2S)-3,3-dimethylpyrrolidine-2-carboxylate?
The InChIKey is MOCXBLPXSSETSL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15Cl2NO4S/c1-13(2)3-4-16-11(13)12(17)20-21(18,19)10-6-8(14)5-9(15)7-10/h5-7,11,16H,3-4H2,1-2H3/t11-/m1/s1.
What are the key properties of (3,5-dichlorophenyl)sulfonyl (2S)-3,3-dimethylpyrrolidine-2-carboxylate?
(3,5-dichlorophenyl)sulfonyl (2S)-3,3-dimethylpyrrolidine-2-carboxylate has a molecular weight of 352.24 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)sulfonyl (2S)-3,3-dimethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 20828582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).