(2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid

C23H23Cl2N3O5S — CID 59208284

IUPAC(2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCC(N3CCC[C@H]3C(=O)O)CC2)c1
InChIInChI=1S/C23H23Cl2N3O5S/c24-16-11-17(25)13-19(12-16)33-21-4-3-15(14-26)10-22(21)34(31,32)27-8-5-18(6-9-27)28-7-1-2-20(28)23(29)30/h3-4,10-13,18,20H,1-2,5-9H2,(H,29,30)/t20-/m0/s1
InChIKeyUOUQMAUKVKOFQE-FQEVSTJZSA-N
MW524.43 g/mol
LogP4.36
Rot. Bonds6

About (2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 59208284) has the molecular formula C23H23Cl2N3O5S and a molecular weight of 524.43 g/mol. Its IUPAC name is (2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID59208284
Molecular FormulaC23H23Cl2N3O5S
Molecular Weight524.43 g/mol
Exact Mass523.07
IUPAC Name(2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCC(N3CCC[C@H]3C(=O)O)CC2)c1
InChIInChI=1S/C23H23Cl2N3O5S/c24-16-11-17(25)13-19(12-16)33-21-4-3-15(14-26)10-22(21)34(31,32)27-8-5-18(6-9-27)28-7-1-2-20(28)23(29)30/h3-4,10-13,18,20H,1-2,5-9H2,(H,29,30)/t20-/m0/s1
InChIKeyUOUQMAUKVKOFQE-FQEVSTJZSA-N
XLogP4.36
TPSA110.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid (CID 59208284) is (2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid is N#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCC(N3CCC[C@H]3C(=O)O)CC2)c1.
What is the InChIKey of (2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is UOUQMAUKVKOFQE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23Cl2N3O5S/c24-16-11-17(25)13-19(12-16)33-21-4-3-15(14-26)10-22(21)34(31,32)27-8-5-18(6-9-27)28-7-1-2-20(28)23(29)30/h3-4,10-13,18,20H,1-2,5-9H2,(H,29,30)/t20-/m0/s1.
What are the key properties of (2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 524.43 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59208284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).