[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate

C23H23FN2O5S — CID 16530203

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
SMILESCc1cc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)c2cc(C)n(C)c2C)ccc1F
InChIInChI=1S/C23H23FN2O5S/c1-14-11-17(9-10-20(14)24)32(29,30)25-21-8-6-5-7-18(21)23(28)31-13-22(27)19-12-15(2)26(4)16(19)3/h5-12,25H,13H2,1-4H3
InChIKeyDBSPBDQBKDOARF-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.93
Rot. Bonds7

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate (PubChem CID 16530203) has the molecular formula C23H23FN2O5S and a molecular weight of 458.51 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
PubChem CID16530203
Molecular FormulaC23H23FN2O5S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
SMILESCc1cc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)c2cc(C)n(C)c2C)ccc1F
InChIInChI=1S/C23H23FN2O5S/c1-14-11-17(9-10-20(14)24)32(29,30)25-21-8-6-5-7-18(21)23(28)31-13-22(27)19-12-15(2)26(4)16(19)3/h5-12,25H,13H2,1-4H3
InChIKeyDBSPBDQBKDOARF-UHFFFAOYSA-N
XLogP3.93
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
CID 16530198
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 16521702
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 2637800
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoate
CID 167783890
ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate
CID 2696978
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenoxybenzoate
CID 7760740
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 4966747
2-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119432581
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 2508682
(2-oxo-2-piperidin-1-ylethyl) 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 2553372
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 42983014
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25036937

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate (CID 16530203) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate is Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)c2cc(C)n(C)c2C)ccc1F.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate?
The InChIKey is DBSPBDQBKDOARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5S/c1-14-11-17(9-10-20(14)24)32(29,30)25-21-8-6-5-7-18(21)23(28)31-13-22(27)19-12-15(2)26(4)16(19)3/h5-12,25H,13H2,1-4H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate has a molecular weight of 458.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 16530203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).