methyl (2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylate

C19H19Cl2NO4S — CID 69351651

IUPACmethyl (2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C(c2ccccc2)CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H19Cl2NO4S/c1-19(18(23)26-2)17(13-6-4-3-5-7-13)8-9-22(19)27(24,25)16-11-14(20)10-15(21)12-16/h3-7,10-12,17H,8-9H2,1-2H3/t17?,19-/m0/s1
InChIKeyYBMXVECHNBUITP-NNBQYGFHSA-N
MW428.34 g/mol
LogP4.10
Rot. Bonds4

About methyl (2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylate

methyl (2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylate (PubChem CID 69351651) has the molecular formula C19H19Cl2NO4S and a molecular weight of 428.34 g/mol. Its IUPAC name is methyl (2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylate
PubChem CID69351651
Molecular FormulaC19H19Cl2NO4S
Molecular Weight428.34 g/mol
Exact Mass427.04
IUPAC Namemethyl (2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C(c2ccccc2)CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H19Cl2NO4S/c1-19(18(23)26-2)17(13-6-4-3-5-7-13)8-9-22(19)27(24,25)16-11-14(20)10-15(21)12-16/h3-7,10-12,17H,8-9H2,1-2H3/t17?,19-/m0/s1
InChIKeyYBMXVECHNBUITP-NNBQYGFHSA-N
XLogP4.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-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 methyl (2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylate (CID 69351651) is methyl (2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylate is COC(=O)[C@]1(C)C(c2ccccc2)CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl (2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is YBMXVECHNBUITP-NNBQYGFHSA-N. The full InChI is InChI=1S/C19H19Cl2NO4S/c1-19(18(23)26-2)17(13-6-4-3-5-7-13)8-9-22(19)27(24,25)16-11-14(20)10-15(21)12-16/h3-7,10-12,17H,8-9H2,1-2H3/t17?,19-/m0/s1.
What are the key properties of methyl (2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylate?
methyl (2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 428.34 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 69351651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).