(2S,4R)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

C23H22Cl2N2O6S — CID 15380618

About (2S,4R)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 15380618) has the molecular formula C23H22Cl2N2O6S and a molecular weight of 525.41 g/mol. Its IUPAC name is (2S,4R)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
• PubChem CID: 15380618
• Molecular Formula: C23H22Cl2N2O6S
• Molecular Weight: 525.41 g/mol
• Exact Mass: 524.06
• IUPAC Name: (2S,4R)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
• SMILES: Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4C[C@H](O)C[C@H]4C(=O)O)c3Cl)c2n1
• InChI: InChI=1S/C23H22Cl2N2O6S/c1-12-8-13(2)26-22-15(12)4-3-5-19(22)33-11-16-17(24)6-7-20(21(16)25)34(31,32)27-10-14(28)9-18(27)23(29)30/h3-8,14,18,28H,9-11H2,1-2H3,(H,29,30)/t14-,18+/m1/s1
• InChIKey: BMYYLFRHIOMEHC-KDOFPFPSSA-N
• XLogP: 3.95
• TPSA: 117.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.41
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 15380618) is (2S,4R)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4C[C@H](O)C[C@H]4C(=O)O)c3Cl)c2n1.

What is the InChIKey of (2S,4R)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?

The InChIKey is BMYYLFRHIOMEHC-KDOFPFPSSA-N. The full InChI is InChI=1S/C23H22Cl2N2O6S/c1-12-8-13(2)26-22-15(12)4-3-5-19(22)33-11-16-17(24)6-7-20(21(16)25)34(31,32)27-10-14(28)9-18(27)23(29)30/h3-8,14,18,28H,9-11H2,1-2H3,(H,29,30)/t14-,18+/m1/s1.

What are the key properties of (2S,4R)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?

(2S,4R)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 525.41 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 15380618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).