[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate

C25H26N2O5S — CID 2512645

IUPAC[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H26N2O5S/c1-3-18(2)22-11-7-8-12-23(22)26-24(28)17-32-25(29)19-13-15-21(16-14-19)33(30,31)27-20-9-5-4-6-10-20/h4-16,18,27H,3,17H2,1-2H3,(H,26,28)/t18-/m0/s1
InChIKeyKAHNWUOQGVSIGJ-SFHVURJKSA-N
MW466.56 g/mol
LogP4.80
Rot. Bonds9

About [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate (PubChem CID 2512645) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
PubChem CID2512645
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H26N2O5S/c1-3-18(2)22-11-7-8-12-23(22)26-24(28)17-32-25(29)19-13-15-21(16-14-19)33(30,31)27-20-9-5-4-6-10-20/h4-16,18,27H,3,17H2,1-2H3,(H,26,28)/t18-/m0/s1
InChIKeyKAHNWUOQGVSIGJ-SFHVURJKSA-N
XLogP4.80
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365150
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365149
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate
CID 2502177
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838504
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(phenylsulfamoyl)benzoate
CID 2450471
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(phenylsulfamoyl)benzoate
CID 55313712
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888092
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849901
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811923
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546237
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671256
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379257

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
The IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate (CID 2512645) is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate.
What is the SMILES notation for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
The canonical SMILES for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate is CC[C@H](C)c1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1.
What is the InChIKey of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
The InChIKey is KAHNWUOQGVSIGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-3-18(2)22-11-7-8-12-23(22)26-24(28)17-32-25(29)19-13-15-21(16-14-19)33(30,31)27-20-9-5-4-6-10-20/h4-16,18,27H,3,17H2,1-2H3,(H,26,28)/t18-/m0/s1.
What are the key properties of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate?
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate has a molecular weight of 466.56 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 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] 4-(phenylsulfamoyl)benzoate is sourced from PubChem (CID 2512645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).