5-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]-5-oxopentanoic acid

C29H32ClN3O5S — CID 145433726

About 5-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]-5-oxopentanoic acid

5-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 145433726) has the molecular formula C29H32ClN3O5S and a molecular weight of 570.11 g/mol. Its IUPAC name is 5-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]-5-oxopentanoic acid
• PubChem CID: 145433726
• Molecular Formula: C29H32ClN3O5S
• Molecular Weight: 570.11 g/mol
• Exact Mass: 569.18
• IUPAC Name: 5-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]-5-oxopentanoic acid
• SMILES: CCc1cnccc1-c1cccc(C2CN(C(=O)CCCC(=O)O)CCN2S(=O)(=O)c2cccc(Cl)c2C)c1
• InChI: InChI=1S/C29H32ClN3O5S/c1-3-21-18-31-14-13-24(21)22-7-4-8-23(17-22)26-19-32(28(34)11-6-12-29(35)36)15-16-33(26)39(37,38)27-10-5-9-25(30)20(27)2/h4-5,7-10,13-14,17-18,26H,3,6,11-12,15-16,19H2,1-2H3,(H,35,36)
• InChIKey: QUERADCOFZPBJU-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.11
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]-5-oxopentanoic acid (CID 145433726) is 5-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]-5-oxopentanoic acid is CCc1cnccc1-c1cccc(C2CN(C(=O)CCCC(=O)O)CCN2S(=O)(=O)c2cccc(Cl)c2C)c1.

What is the InChIKey of 5-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]-5-oxopentanoic acid?

The InChIKey is QUERADCOFZPBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O5S/c1-3-21-18-31-14-13-24(21)22-7-4-8-23(17-22)26-19-32(28(34)11-6-12-29(35)36)15-16-33(26)39(37,38)27-10-5-9-25(30)20(27)2/h4-5,7-10,13-14,17-18,26H,3,6,11-12,15-16,19H2,1-2H3,(H,35,36).

What are the key properties of 5-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]-5-oxopentanoic acid?

5-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 570.11 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 145433726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).