1-[4-(furan-3-yl)phenyl]-4-methyl-2-(4-methylsulfonylphenyl)pyrrole

C44H38N2O6S2 — CID 70211165

IUPAC1-[4-(furan-3-yl)phenyl]-4-methyl-2-(4-methylsulfonylphenyl)pyrrole
SMILESCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(-c3ccoc3)cc2)c1.Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(-c3ccoc3)cc2)c1
InChIInChI=1S/2C22H19NO3S/c2*1-16-13-22(18-5-9-21(10-6-18)27(2,24)25)23(14-16)20-7-3-17(4-8-20)19-11-12-26-15-19/h2*3-15H,1-2H3
InChIKeyAFCJRWPKWOYVHN-UHFFFAOYSA-N
MW754.93 g/mol
LogP10.23
Rot. Bonds8

About 1-[4-(furan-3-yl)phenyl]-4-methyl-2-(4-methylsulfonylphenyl)pyrrole

1-[4-(furan-3-yl)phenyl]-4-methyl-2-(4-methylsulfonylphenyl)pyrrole (PubChem CID 70211165) has the molecular formula C44H38N2O6S2 and a molecular weight of 754.93 g/mol. Its IUPAC name is 1-[4-(furan-3-yl)phenyl]-4-methyl-2-(4-methylsulfonylphenyl)pyrrole.

Molecular Properties

Compound Name1-[4-(furan-3-yl)phenyl]-4-methyl-2-(4-methylsulfonylphenyl)pyrrole
PubChem CID70211165
Molecular FormulaC44H38N2O6S2
Molecular Weight754.93 g/mol
Exact Mass754.22
IUPAC Name1-[4-(furan-3-yl)phenyl]-4-methyl-2-(4-methylsulfonylphenyl)pyrrole
SMILESCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(-c3ccoc3)cc2)c1.Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(-c3ccoc3)cc2)c1
InChIInChI=1S/2C22H19NO3S/c2*1-16-13-22(18-5-9-21(10-6-18)27(2,24)25)23(14-16)20-7-3-17(4-8-20)19-11-12-26-15-19/h2*3-15H,1-2H3
InChIKeyAFCJRWPKWOYVHN-UHFFFAOYSA-N
XLogP10.23
TPSA104.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.93
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-3-yl)phenyl]-4-methyl-2-(4-methylsulfonylphenyl)pyrrole?
The IUPAC name of 1-[4-(furan-3-yl)phenyl]-4-methyl-2-(4-methylsulfonylphenyl)pyrrole (CID 70211165) is 1-[4-(furan-3-yl)phenyl]-4-methyl-2-(4-methylsulfonylphenyl)pyrrole.
What is the SMILES notation for 1-[4-(furan-3-yl)phenyl]-4-methyl-2-(4-methylsulfonylphenyl)pyrrole?
The canonical SMILES for 1-[4-(furan-3-yl)phenyl]-4-methyl-2-(4-methylsulfonylphenyl)pyrrole is Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(-c3ccoc3)cc2)c1.Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(-c3ccoc3)cc2)c1.
What is the InChIKey of 1-[4-(furan-3-yl)phenyl]-4-methyl-2-(4-methylsulfonylphenyl)pyrrole?
The InChIKey is AFCJRWPKWOYVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19NO3S/c2*1-16-13-22(18-5-9-21(10-6-18)27(2,24)25)23(14-16)20-7-3-17(4-8-20)19-11-12-26-15-19/h2*3-15H,1-2H3.
What are the key properties of 1-[4-(furan-3-yl)phenyl]-4-methyl-2-(4-methylsulfonylphenyl)pyrrole?
1-[4-(furan-3-yl)phenyl]-4-methyl-2-(4-methylsulfonylphenyl)pyrrole has a molecular weight of 754.93 g/mol, XLogP of 10.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-3-yl)phenyl]-4-methyl-2-(4-methylsulfonylphenyl)pyrrole is sourced from PubChem (CID 70211165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).