1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)methanimine

C28H28N2O5S — CID 3808071

IUPAC1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/N=C/c2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3cc(OC)ccc3OC)c2C)cc1
InChIInChI=1S/C28H28N2O5S/c1-19-21(18-29-22-8-10-23(33-2)11-9-22)16-26(20-6-13-25(14-7-20)36(5,31)32)30(19)27-17-24(34-3)12-15-28(27)35-4/h6-18H,1-5H3/b29-18+
InChIKeyGUPZFHNMXCQURG-RDRPBHBLSA-N
MW504.61 g/mol
LogP5.63
Rot. Bonds8

About 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)methanimine

1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)methanimine (PubChem CID 3808071) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)methanimine.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)methanimine
PubChem CID3808071
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC Name1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/N=C/c2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3cc(OC)ccc3OC)c2C)cc1
InChIInChI=1S/C28H28N2O5S/c1-19-21(18-29-22-8-10-23(33-2)11-9-22)16-26(20-6-13-25(14-7-20)36(5,31)32)30(19)27-17-24(34-3)12-15-28(27)35-4/h6-18H,1-5H3/b29-18+
InChIKeyGUPZFHNMXCQURG-RDRPBHBLSA-N
XLogP5.63
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)methanimine?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)methanimine (CID 3808071) is 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)methanimine.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)methanimine?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)methanimine is COc1ccc(/N=C/c2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3cc(OC)ccc3OC)c2C)cc1.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)methanimine?
The InChIKey is GUPZFHNMXCQURG-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-19-21(18-29-22-8-10-23(33-2)11-9-22)16-26(20-6-13-25(14-7-20)36(5,31)32)30(19)27-17-24(34-3)12-15-28(27)35-4/h6-18H,1-5H3/b29-18+.
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)methanimine?
1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)methanimine has a molecular weight of 504.61 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)methanimine is sourced from PubChem (CID 3808071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).