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

C26H28ClN3O6S2 — CID 145433952

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

2-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]sulfonylacetic acid (PubChem CID 145433952) has the molecular formula C26H28ClN3O6S2 and a molecular weight of 578.11 g/mol. Its IUPAC name is 2-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]sulfonylacetic acid.

Molecular Properties

• Compound Name: 2-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]sulfonylacetic acid
• PubChem CID: 145433952
• Molecular Formula: C26H28ClN3O6S2
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.11
• IUPAC Name: 2-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]sulfonylacetic acid
• SMILES: CCc1cnccc1-c1cccc(C2CN(S(=O)(=O)CC(=O)O)CCN2S(=O)(=O)c2cccc(Cl)c2C)c1
• InChI: InChI=1S/C26H28ClN3O6S2/c1-3-19-15-28-11-10-22(19)20-6-4-7-21(14-20)24-16-29(37(33,34)17-26(31)32)12-13-30(24)38(35,36)25-9-5-8-23(27)18(25)2/h4-11,14-15,24H,3,12-13,16-17H2,1-2H3,(H,31,32)
• InChIKey: BDRCAQPKQGNKAE-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 124.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]sulfonylacetic acid (CID 145433952) is 2-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]sulfonylacetic acid.

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

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

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

The InChIKey is BDRCAQPKQGNKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O6S2/c1-3-19-15-28-11-10-22(19)20-6-4-7-21(14-20)24-16-29(37(33,34)17-26(31)32)12-13-30(24)38(35,36)25-9-5-8-23(27)18(25)2/h4-11,14-15,24H,3,12-13,16-17H2,1-2H3,(H,31,32).

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

2-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]sulfonylacetic acid has a molecular weight of 578.11 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]sulfonylacetic acid is sourced from PubChem (CID 145433952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).