1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole

C20H21NO4S — CID 5210323

IUPAC1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
SMILESCOc1ccc(OC)c(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C20H21NO4S/c1-14-5-11-18(15-6-9-17(10-7-15)26(4,22)23)21(14)19-13-16(24-2)8-12-20(19)25-3/h5-13H,1-4H3
InChIKeyLVGYIHUZBOOSNO-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.87
Rot. Bonds5

About 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole

1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole (PubChem CID 5210323) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
PubChem CID5210323
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
SMILESCOc1ccc(OC)c(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C20H21NO4S/c1-14-5-11-18(15-6-9-17(10-7-15)26(4,22)23)21(14)19-13-16(24-2)8-12-20(19)25-3/h5-13H,1-4H3
InChIKeyLVGYIHUZBOOSNO-UHFFFAOYSA-N
XLogP3.87
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole
CID 10663833
4-methyl-3-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine
CID 21221525
3-[1-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166311
ethane;1-methoxy-4-(4-methylsulfonylphenyl)benzene
CID 178021932
2-methyl-1-(4-methylsulfonylphenyl)-5-phenylpyrrole
CID 23635012
3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate
CID 7111572
5-methyl-2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine
CID 21221476
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 133219385
3-(4-methoxyphenyl)-1-methyl-4-(4-methylsulfonylphenyl)imidazol-2-one
CID 139782244
4-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 949684
1,4-dimethoxy-2-(4-methoxyphenyl)sulfonylbenzene
CID 132609518
4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 163575479

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole (CID 5210323) is 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole is COc1ccc(OC)c(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The InChIKey is LVGYIHUZBOOSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-14-5-11-18(15-6-9-17(10-7-15)26(4,22)23)21(14)19-13-16(24-2)8-12-20(19)25-3/h5-13H,1-4H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole has a molecular weight of 371.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole is sourced from PubChem (CID 5210323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).