[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate

C22H21NO5S — CID 2528446

IUPAC[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H21NO5S/c1-15-12-20(16(2)23(15)18-9-5-4-6-10-18)21(24)14-28-22(25)17-8-7-11-19(13-17)29(3,26)27/h4-13H,14H2,1-3H3
InChIKeyDHQPCECPNAUZJJ-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.54
Rot. Bonds6

About [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate (PubChem CID 2528446) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
PubChem CID2528446
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H21NO5S/c1-15-12-20(16(2)23(15)18-9-5-4-6-10-18)21(24)14-28-22(25)17-8-7-11-19(13-17)29(3,26)27/h4-13H,14H2,1-3H3
InChIKeyDHQPCECPNAUZJJ-UHFFFAOYSA-N
XLogP3.54
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528452
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 2628132
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528708
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1,3-dihydro-2-benzofuran-5-carboxylate
CID 71881431
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 16523381
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7261663
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate
CID 2454735
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 4802652
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734951
[2-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7890141
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 42983762
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620658

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate?
The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate (CID 2528446) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate is Cc1cc(C(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)c(C)n1-c1ccccc1.
What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate?
The InChIKey is DHQPCECPNAUZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-15-12-20(16(2)23(15)18-9-5-4-6-10-18)21(24)14-28-22(25)17-8-7-11-19(13-17)29(3,26)27/h4-13H,14H2,1-3H3.
What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate?
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate has a molecular weight of 411.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 2528446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).