2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide

C20H20N2O3S — CID 68806267

IUPAC2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide
SMILESCc1c(CC(N)=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIInChI=1S/C20H20N2O3S/c1-14-16(13-20(21)23)12-19(22(14)17-6-4-3-5-7-17)15-8-10-18(11-9-15)26(2,24)25/h3-12H,13H2,1-2H3,(H2,21,23)
InChIKeyCNPNPZPIDCHLCD-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.88
Rot. Bonds5

About 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide

2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide (PubChem CID 68806267) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide
PubChem CID68806267
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide
SMILESCc1c(CC(N)=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIInChI=1S/C20H20N2O3S/c1-14-16(13-20(21)23)12-19(22(14)17-6-4-3-5-7-17)15-8-10-18(11-9-15)26(2,24)25/h3-12H,13H2,1-2H3,(H2,21,23)
InChIKeyCNPNPZPIDCHLCD-UHFFFAOYSA-N
XLogP2.88
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide?
The IUPAC name of 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide (CID 68806267) is 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide.
What is the SMILES notation for 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide?
The canonical SMILES for 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide is Cc1c(CC(N)=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1.
What is the InChIKey of 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide?
The InChIKey is CNPNPZPIDCHLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-14-16(13-20(21)23)12-19(22(14)17-6-4-3-5-7-17)15-8-10-18(11-9-15)26(2,24)25/h3-12H,13H2,1-2H3,(H2,21,23).
What are the key properties of 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide?
2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide has a molecular weight of 368.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide is sourced from PubChem (CID 68806267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).