ethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H29FN2O7S — CID 16512512

IUPACethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2F)c1C
InChIInChI=1S/C23H29FN2O7S/c1-7-26(8-2)34(30,31)16-10-11-18(24)17(12-16)22(28)33-15(6)21(27)20-13(4)19(14(5)25-20)23(29)32-9-3/h10-12,15,25H,7-9H2,1-6H3
InChIKeyJPBJSFFWKIOUSZ-UHFFFAOYSA-N
MW496.56 g/mol
LogP3.41
Rot. Bonds10

About ethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 16512512) has the molecular formula C23H29FN2O7S and a molecular weight of 496.56 g/mol. Its IUPAC name is ethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID16512512
Molecular FormulaC23H29FN2O7S
Molecular Weight496.56 g/mol
Exact Mass496.17
IUPAC Nameethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2F)c1C
InChIInChI=1S/C23H29FN2O7S/c1-7-26(8-2)34(30,31)16-10-11-18(24)17(12-16)22(28)33-15(6)21(27)20-13(4)19(14(5)25-20)23(29)32-9-3/h10-12,15,25H,7-9H2,1-6H3
InChIKeyJPBJSFFWKIOUSZ-UHFFFAOYSA-N
XLogP3.41
TPSA122.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 27931868
ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16518430
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16560508
[(1R)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 7252993
ethyl 5-[(2R)-2-(2-chloro-4-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8764271
ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7781166
ethyl 5-[2-(2-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16523866
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8957998
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 8935415
ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7669706
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 42986190
ethyl 5-[2-[3-(diethylsulfamoyl)-4-fluorobenzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16529906

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 16512512) is ethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2F)c1C.
What is the InChIKey of ethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is JPBJSFFWKIOUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O7S/c1-7-26(8-2)34(30,31)16-10-11-18(24)17(12-16)22(28)33-15(6)21(27)20-13(4)19(14(5)25-20)23(29)32-9-3/h10-12,15,25H,7-9H2,1-6H3.
What are the key properties of ethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 16512512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).