(2S,3R)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylpyrrolidine-2-carboxylic acid

C23H20ClNO4S — CID 59910484

IUPAC(2S,3R)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2ccccc2)CCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClNO4S/c24-19-10-6-16(7-11-19)17-8-12-20(13-9-17)30(28,29)25-15-14-21(22(25)23(26)27)18-4-2-1-3-5-18/h1-13,21-22H,14-15H2,(H,26,27)/t21-,22+/m1/s1
InChIKeyTZZUASGWBLBHDZ-YADHBBJMSA-N
MW441.94 g/mol
LogP4.64
Rot. Bonds5

About (2S,3R)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylpyrrolidine-2-carboxylic acid

(2S,3R)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylpyrrolidine-2-carboxylic acid (PubChem CID 59910484) has the molecular formula C23H20ClNO4S and a molecular weight of 441.94 g/mol. Its IUPAC name is (2S,3R)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylpyrrolidine-2-carboxylic acid
PubChem CID59910484
Molecular FormulaC23H20ClNO4S
Molecular Weight441.94 g/mol
Exact Mass441.08
IUPAC Name(2S,3R)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2ccccc2)CCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClNO4S/c24-19-10-6-16(7-11-19)17-8-12-20(13-9-17)30(28,29)25-15-14-21(22(25)23(26)27)18-4-2-1-3-5-18/h1-13,21-22H,14-15H2,(H,26,27)/t21-,22+/m1/s1
InChIKeyTZZUASGWBLBHDZ-YADHBBJMSA-N
XLogP4.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylpyrrolidine-2-carboxylic acid (CID 59910484) is (2S,3R)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](c2ccccc2)CCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S,3R)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is TZZUASGWBLBHDZ-YADHBBJMSA-N. The full InChI is InChI=1S/C23H20ClNO4S/c24-19-10-6-16(7-11-19)17-8-12-20(13-9-17)30(28,29)25-15-14-21(22(25)23(26)27)18-4-2-1-3-5-18/h1-13,21-22H,14-15H2,(H,26,27)/t21-,22+/m1/s1.
What are the key properties of (2S,3R)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylpyrrolidine-2-carboxylic acid?
(2S,3R)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 441.94 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-3-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59910484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).