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

C25H23ClN2O7S2 — CID 158348841

IUPAC2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone
SMILESCOc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)CS(=O)(=O)Cc1ccccc1N
InChIInChI=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
InChIKeyMKTSYVIJXQCQLB-UHFFFAOYSA-N
MW563.05 g/mol
LogP4.34
Rot. Bonds9

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 Name2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone
PubChem CID158348841
Molecular FormulaC25H23ClN2O7S2
Molecular Weight563.05 g/mol
Exact Mass562.06
IUPAC Name2-[(2-aminophenyl)methylsulfonyl]-1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone
SMILESCOc1cc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)oc1C(=O)CS(=O)(=O)Cc1ccccc1N
InChIInChI=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
InChIKeyMKTSYVIJXQCQLB-UHFFFAOYSA-N
XLogP4.34
TPSA138.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.05
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).