[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

C21H24FNO5S — CID 7976105

IUPAC[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCC[C@H](C)c1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)cc1
InChIInChI=1S/C21H24FNO5S/c1-5-14(2)15-6-8-16(9-7-15)20(24)13-28-21(25)18-12-17(10-11-19(18)22)29(26,27)23(3)4/h6-12,14H,5,13H2,1-4H3/t14-/m0/s1
InChIKeyBVMFZFUCAFIEQM-AWEZNQCLSA-N
MW421.49 g/mol
LogP3.63
Rot. Bonds8

About [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 7976105) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID7976105
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCC[C@H](C)c1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)cc1
InChIInChI=1S/C21H24FNO5S/c1-5-14(2)15-6-8-16(9-7-15)20(24)13-28-21(25)18-12-17(10-11-19(18)22)29(26,27)23(3)4/h6-12,14H,5,13H2,1-4H3/t14-/m0/s1
InChIKeyBVMFZFUCAFIEQM-AWEZNQCLSA-N
XLogP3.63
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8569196
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976213
2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976393
[2-(4-fluorophenyl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2654385
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524424
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603643
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8600741
[2-(N-methylanilino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976405
cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976390
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976204
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530056
[2-(2-methoxyethylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976212

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 7976105) is [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is CC[C@H](C)c1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is BVMFZFUCAFIEQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-5-14(2)15-6-8-16(9-7-15)20(24)13-28-21(25)18-12-17(10-11-19(18)22)29(26,27)23(3)4/h6-12,14H,5,13H2,1-4H3/t14-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 421.49 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 7976105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).