(2S)-1-(3,5-dichlorophenyl)sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid

C13H15Cl2NO4S — CID 124880399

IUPAC(2S)-1-(3,5-dichlorophenyl)sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid
SMILESCC1(C)CC[C@@H](C(=O)O)N1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H15Cl2NO4S/c1-13(2)4-3-11(12(17)18)16(13)21(19,20)10-6-8(14)5-9(15)7-10/h5-7,11H,3-4H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyIFQXHPLBMMHJQF-NSHDSACASA-N
MW352.24 g/mol
LogP3.01
Rot. Bonds3

About (2S)-1-(3,5-dichlorophenyl)sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid

(2S)-1-(3,5-dichlorophenyl)sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid (PubChem CID 124880399) has the molecular formula C13H15Cl2NO4S and a molecular weight of 352.24 g/mol. Its IUPAC name is (2S)-1-(3,5-dichlorophenyl)sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3,5-dichlorophenyl)sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid
PubChem CID124880399
Molecular FormulaC13H15Cl2NO4S
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC Name(2S)-1-(3,5-dichlorophenyl)sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid
SMILESCC1(C)CC[C@@H](C(=O)O)N1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H15Cl2NO4S/c1-13(2)4-3-11(12(17)18)16(13)21(19,20)10-6-8(14)5-9(15)7-10/h5-7,11H,3-4H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyIFQXHPLBMMHJQF-NSHDSACASA-N
XLogP3.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-dichlorophenyl)sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3,5-dichlorophenyl)sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid (CID 124880399) is (2S)-1-(3,5-dichlorophenyl)sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3,5-dichlorophenyl)sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3,5-dichlorophenyl)sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid is CC1(C)CC[C@@H](C(=O)O)N1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2S)-1-(3,5-dichlorophenyl)sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid?
The InChIKey is IFQXHPLBMMHJQF-NSHDSACASA-N. The full InChI is InChI=1S/C13H15Cl2NO4S/c1-13(2)4-3-11(12(17)18)16(13)21(19,20)10-6-8(14)5-9(15)7-10/h5-7,11H,3-4H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-1-(3,5-dichlorophenyl)sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid?
(2S)-1-(3,5-dichlorophenyl)sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid has a molecular weight of 352.24 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-dichlorophenyl)sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 124880399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).