[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

C21H25NO5S — CID 7849901

IUPAC[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1C
InChIInChI=1S/C21H25NO5S/c1-5-14(2)17-8-6-7-9-19(17)22-20(23)13-27-21(24)18-12-16(28(4,25)26)11-10-15(18)3/h6-12,14H,5,13H2,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyLBJRJYRDWLIFQS-AWEZNQCLSA-N
MW403.50 g/mol
LogP3.71
Rot. Bonds7

About [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 7849901) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID7849901
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1C
InChIInChI=1S/C21H25NO5S/c1-5-14(2)17-8-6-7-9-19(17)22-20(23)13-27-21(24)18-12-16(28(4,25)26)11-10-15(18)3/h6-12,14H,5,13H2,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyLBJRJYRDWLIFQS-AWEZNQCLSA-N
XLogP3.71
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849265
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2496453
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671256
[2-(2-ethoxyanilino)-2-oxoethyl] 5-(ethylsulfamoyl)-2-methylbenzoate
CID 31866861
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849835
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512645
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485747
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849964
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546237
2-O-[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483233
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853854
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553384

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (CID 7849901) is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is CC[C@H](C)c1ccccc1NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1C.
What is the InChIKey of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is LBJRJYRDWLIFQS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-5-14(2)17-8-6-7-9-19(17)22-20(23)13-27-21(24)18-12-16(28(4,25)26)11-10-15(18)3/h6-12,14H,5,13H2,1-4H3,(H,22,23)/t14-/m0/s1.
What are the key properties of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 403.50 g/mol, XLogP of 3.71, 7 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] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 7849901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).