[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate

C23H26FNO5S — CID 42986190

IUPAC[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)c2ccc3c(c2)CCC3)c1
InChIInChI=1S/C23H26FNO5S/c1-4-25(5-2)31(28,29)19-11-12-21(24)20(14-19)23(27)30-15(3)22(26)18-10-9-16-7-6-8-17(16)13-18/h9-15H,4-8H2,1-3H3
InChIKeyWMRRQOBLMQWJGU-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.77
Rot. Bonds8

About [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate

[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate (PubChem CID 42986190) has the molecular formula C23H26FNO5S and a molecular weight of 447.53 g/mol. Its IUPAC name is [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
PubChem CID42986190
Molecular FormulaC23H26FNO5S
Molecular Weight447.53 g/mol
Exact Mass447.15
IUPAC Name[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)c2ccc3c(c2)CCC3)c1
InChIInChI=1S/C23H26FNO5S/c1-4-25(5-2)31(28,29)19-11-12-21(24)20(14-19)23(27)30-15(3)22(26)18-10-9-16-7-6-8-17(16)13-18/h9-15H,4-8H2,1-3H3
InChIKeyWMRRQOBLMQWJGU-UHFFFAOYSA-N
XLogP3.77
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16560508
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 7803520
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7466260
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 7849248
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8957998
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976204
[(1R)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 7252993
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 8705344
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467911
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666637
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 27931868
ethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16512512

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate (CID 42986190) is [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)c2ccc3c(c2)CCC3)c1.
What is the InChIKey of [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is WMRRQOBLMQWJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO5S/c1-4-25(5-2)31(28,29)19-11-12-21(24)20(14-19)23(27)30-15(3)22(26)18-10-9-16-7-6-8-17(16)13-18/h9-15H,4-8H2,1-3H3.
What are the key properties of [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 447.53 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 42986190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).