(2S)-1-[4-[4-[3-(4-chloro-2-methylphenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

C27H26ClNO5S — CID 59150844

IUPAC(2S)-1-[4-[4-[3-(4-chloro-2-methylphenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(Cl)ccc1CC(=O)Cc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C27H26ClNO5S/c1-18-15-23(28)11-8-22(18)17-24(30)16-19-4-6-20(7-5-19)21-9-12-25(13-10-21)35(33,34)29-14-2-3-26(29)27(31)32/h4-13,15,26H,2-3,14,16-17H2,1H3,(H,31,32)/t26-/m0/s1
InChIKeyCTAAQADUWBHTLA-SANMLTNESA-N
MW512.03 g/mol
LogP4.91
Rot. Bonds8

About (2S)-1-[4-[4-[3-(4-chloro-2-methylphenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-[4-[4-[3-(4-chloro-2-methylphenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 59150844) has the molecular formula C27H26ClNO5S and a molecular weight of 512.03 g/mol. Its IUPAC name is (2S)-1-[4-[4-[3-(4-chloro-2-methylphenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[4-[3-(4-chloro-2-methylphenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID59150844
Molecular FormulaC27H26ClNO5S
Molecular Weight512.03 g/mol
Exact Mass511.12
IUPAC Name(2S)-1-[4-[4-[3-(4-chloro-2-methylphenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(Cl)ccc1CC(=O)Cc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C27H26ClNO5S/c1-18-15-23(28)11-8-22(18)17-24(30)16-19-4-6-20(7-5-19)21-9-12-25(13-10-21)35(33,34)29-14-2-3-26(29)27(31)32/h4-13,15,26H,2-3,14,16-17H2,1H3,(H,31,32)/t26-/m0/s1
InChIKeyCTAAQADUWBHTLA-SANMLTNESA-N
XLogP4.91
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-[4-[3-(4-chloro-2-methylphenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361310
1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237854
(2R)-1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923299
(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
(2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 119126258
(2R)-1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069689
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068626
(2S)-1-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)pyrrolidine-2-carboxamide
CID 8795044
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-[3-(4-chloro-2-methylphenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[4-[3-(4-chloro-2-methylphenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 59150844) is (2S)-1-[4-[4-[3-(4-chloro-2-methylphenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[4-[3-(4-chloro-2-methylphenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[4-[3-(4-chloro-2-methylphenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is Cc1cc(Cl)ccc1CC(=O)Cc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-1-[4-[4-[3-(4-chloro-2-methylphenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is CTAAQADUWBHTLA-SANMLTNESA-N. The full InChI is InChI=1S/C27H26ClNO5S/c1-18-15-23(28)11-8-22(18)17-24(30)16-19-4-6-20(7-5-19)21-9-12-25(13-10-21)35(33,34)29-14-2-3-26(29)27(31)32/h4-13,15,26H,2-3,14,16-17H2,1H3,(H,31,32)/t26-/m0/s1.
What are the key properties of (2S)-1-[4-[4-[3-(4-chloro-2-methylphenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-[4-[4-[3-(4-chloro-2-methylphenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 512.03 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-[3-(4-chloro-2-methylphenyl)-2-oxopropyl]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59150844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).