(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-methylsulfonylphenyl)benzoyl]pyrrolidine-2-carboxylic acid

C25H22ClNO5S — CID 67258161

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-methylsulfonylphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C25H22ClNO5S/c1-33(31,32)19-12-10-17(11-13-19)16-6-8-18(9-7-16)24(28)27-22(14-15-23(27)25(29)30)20-4-2-3-5-21(20)26/h2-13,22-23H,14-15H2,1H3,(H,29,30)/t22-,23+/m1/s1
InChIKeyAFGXKHYVYLHYCX-PKTZIBPZSA-N
MW483.97 g/mol
LogP4.84
Rot. Bonds5

About (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-methylsulfonylphenyl)benzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-methylsulfonylphenyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67258161) has the molecular formula C25H22ClNO5S and a molecular weight of 483.97 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-methylsulfonylphenyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-methylsulfonylphenyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67258161
Molecular FormulaC25H22ClNO5S
Molecular Weight483.97 g/mol
Exact Mass483.09
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-methylsulfonylphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C25H22ClNO5S/c1-33(31,32)19-12-10-17(11-13-19)16-6-8-18(9-7-16)24(28)27-22(14-15-23(27)25(29)30)20-4-2-3-5-21(20)26/h2-13,22-23H,14-15H2,1H3,(H,29,30)/t22-,23+/m1/s1
InChIKeyAFGXKHYVYLHYCX-PKTZIBPZSA-N
XLogP4.84
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.97
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(2-chlorophenyl)-1-(2''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53257226
(2S,5R)-5-(2-chlorophenyl)-1-(3''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53257229
(2S,5R)-5-(2-chlorophenyl)-1-(3'',5''-difluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67256001
(2S,5R)-5-(2-chlorophenyl)-1-(2-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67260878
(2S,5R)-5-(2-chlorophenyl)-1-(2'',4''-difluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 71225382
(2S,5R)-5-(2-chlorophenyl)-1-(4''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 71225507
(2S,5R)-5-(2-chlorophenyl)-1-(2''-methyl-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53257224
(2S,5R)-5-(2-chlorophenyl)-1-(4''-methyl-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53257227
(2S,5R)-5-(2-chlorophenyl)-1-(4-cyclohexylbenzoyl)pyrrolidine-2-carboxylic acid
CID 67255474
(2S,5R)-1-(4-benzylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 67255937
(2S,5R)-5-(2-chlorophenyl)-1-(4-(thiophen-3-yl)benzoyl)pyrrolidine-2-carboxylic acid
CID 67256056
(2S,5R)-5-(2-chlorophenyl)-1-(2-methyl-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67256427

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-methylsulfonylphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-methylsulfonylphenyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 67258161) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-methylsulfonylphenyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-methylsulfonylphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-methylsulfonylphenyl)benzoyl]pyrrolidine-2-carboxylic acid is CS(=O)(=O)c1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-methylsulfonylphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AFGXKHYVYLHYCX-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H22ClNO5S/c1-33(31,32)19-12-10-17(11-13-19)16-6-8-18(9-7-16)24(28)27-22(14-15-23(27)25(29)30)20-4-2-3-5-21(20)26/h2-13,22-23H,14-15H2,1H3,(H,29,30)/t22-,23+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-methylsulfonylphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-methylsulfonylphenyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 483.97 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-methylsulfonylphenyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67258161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).