2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone

C25H23ClN2O7S2 — CID 158348841

About 2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone

2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone (PubChem CID 158348841) has the molecular formula C25H23ClN2O7S2 and a molecular weight of 563.05 g/mol. Its IUPAC name is 2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone
• PubChem CID: 158348841
• Molecular Formula: C25H23ClN2O7S2
• Molecular Weight: 563.05 g/mol
• Exact Mass: 562.06
• IUPAC Name: 2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone
• SMILES: COc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)CS(=O)(=O)Cc1ccccc1N
• InChI: InChI=1S/C25H23ClN2O7S2/c1-16-7-9-18(10-8-16)37(32,33)28-12-11-19(26)24(28)22-13-23(34-2)25(35-22)21(29)15-36(30,31)14-17-5-3-4-6-20(17)27/h3-13H,14-15,27H2,1-2H3
• InChIKey: MKTSYVIJXQCQLB-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 138.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.05
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone?

The IUPAC name of 2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone (CID 158348841) is 2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone.

What is the SMILES notation for 2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone?

The canonical SMILES for 2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone is COc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)CS(=O)(=O)Cc1ccccc1N.

What is the InChIKey of 2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone?

The InChIKey is MKTSYVIJXQCQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O7S2/c1-16-7-9-18(10-8-16)37(32,33)28-12-11-19(26)24(28)22-13-23(34-2)25(35-22)21(29)15-36(30,31)14-17-5-3-4-6-20(17)27/h3-13H,14-15,27H2,1-2H3.

What are the key properties of 2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone?

2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone has a molecular weight of 563.05 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone is sourced from PubChem (CID 158348841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).