[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate

C22H27FN2O6S — CID 27931868

IUPAC[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)O[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIInChI=1S/C22H27FN2O6S/c1-7-25(8-2)32(29,30)16-9-10-18(23)17(11-16)22(28)31-15(6)21(27)20-12(3)19(14(5)26)13(4)24-20/h9-11,15,24H,7-8H2,1-6H3/t15-/m1/s1
InChIKeyIAJBRKWPNOLQAS-OAHLLOKOSA-N
MW466.53 g/mol
LogP3.43
Rot. Bonds9

About [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate (PubChem CID 27931868) has the molecular formula C22H27FN2O6S and a molecular weight of 466.53 g/mol. Its IUPAC name is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
PubChem CID27931868
Molecular FormulaC22H27FN2O6S
Molecular Weight466.53 g/mol
Exact Mass466.16
IUPAC Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)O[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIInChI=1S/C22H27FN2O6S/c1-7-25(8-2)32(29,30)16-9-10-18(23)17(11-16)22(28)31-15(6)21(27)20-12(3)19(14(5)26)13(4)24-20/h9-11,15,24H,7-8H2,1-6H3/t15-/m1/s1
InChIKeyIAJBRKWPNOLQAS-OAHLLOKOSA-N
XLogP3.43
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16512512
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 8935415
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16560508
[(1R)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 7252993
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 17394045
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8957998
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 42986190
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 7803520
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8849897
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8650467
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8974686
methyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16521881

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate (CID 27931868) is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)O[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c1.
What is the InChIKey of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is IAJBRKWPNOLQAS-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27FN2O6S/c1-7-25(8-2)32(29,30)16-9-10-18(23)17(11-16)22(28)31-15(6)21(27)20-12(3)19(14(5)26)13(4)24-20/h9-11,15,24H,7-8H2,1-6H3/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 466.53 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 27931868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).