[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate

C21H24FNO5S — CID 7651210

IUPAC[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H24FNO5S/c1-3-15(2)18-6-4-5-7-19(18)23-20(24)14-28-21(25)12-13-29(26,27)17-10-8-16(22)9-11-17/h4-11,15H,3,12-14H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeySRWWESRRABKDTK-HNNXBMFYSA-N
MW421.49 g/mol
LogP3.68
Rot. Bonds9

About [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 7651210) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
PubChem CID7651210
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H24FNO5S/c1-3-15(2)18-6-4-5-7-19(18)23-20(24)14-28-21(25)12-13-29(26,27)17-10-8-16(22)9-11-17/h4-11,15H,3,12-14H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeySRWWESRRABKDTK-HNNXBMFYSA-N
XLogP3.68
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651134
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7651148
N-[2-[(2S)-butan-2-yl]phenyl]-2-(4-fluorophenyl)acetamide
CID 1122525
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 9456378
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512645
N-(2-butan-2-ylphenyl)-4-fluorobenzenesulfonamide
CID 4678520
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7624047
(2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate
CID 9067779
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270550
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849901
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838504
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718377

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate (CID 7651210) is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate is CC[C@H](C)c1ccccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is SRWWESRRABKDTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-3-15(2)18-6-4-5-7-19(18)23-20(24)14-28-21(25)12-13-29(26,27)17-10-8-16(22)9-11-17/h4-11,15H,3,12-14H2,1-2H3,(H,23,24)/t15-/m0/s1.
What are the key properties of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 421.49 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 7651210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).