[(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate

C19H21NO6S — CID 30044248

IUPAC[(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
SMILESCCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O[C@@H](C)C(C)=O)cc1
InChIInChI=1S/C19H21NO6S/c1-4-25-15-9-11-16(12-10-15)27(23,24)20-18-8-6-5-7-17(18)19(22)26-14(3)13(2)21/h5-12,14,20H,4H2,1-3H3/t14-/m0/s1
InChIKeyIAZDFRYBWCNFSP-AWEZNQCLSA-N
MW391.45 g/mol
LogP3.02
Rot. Bonds8

About [(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate

[(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate (PubChem CID 30044248) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is [(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
PubChem CID30044248
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name[(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
SMILESCCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O[C@@H](C)C(C)=O)cc1
InChIInChI=1S/C19H21NO6S/c1-4-25-15-9-11-16(12-10-15)27(23,24)20-18-8-6-5-7-17(18)19(22)26-14(3)13(2)21/h5-12,14,20H,4H2,1-3H3/t14-/m0/s1
InChIKeyIAZDFRYBWCNFSP-AWEZNQCLSA-N
XLogP3.02
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 7371020
2-[(4-ethoxyphenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 1006691
[2-(dimethylamino)-2-oxoethyl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 7951667
2-[(4-ethoxyphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 126184661
1-[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-ethylthiourea
CID 2347505
methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate
CID 894262
methyl 2-[[4-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]sulfonylamino]benzoate
CID 68579485
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 94012754
[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 43033031
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 7744842
(1-amino-1-oxopropan-2-yl) 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 42900642
methyl 2-[[2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]benzoate
CID 3573663

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate?
The IUPAC name of [(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate (CID 30044248) is [(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate?
The canonical SMILES for [(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate is CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O[C@@H](C)C(C)=O)cc1.
What is the InChIKey of [(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate?
The InChIKey is IAZDFRYBWCNFSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-4-25-15-9-11-16(12-10-15)27(23,24)20-18-8-6-5-7-17(18)19(22)26-14(3)13(2)21/h5-12,14,20H,4H2,1-3H3/t14-/m0/s1.
What are the key properties of [(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate?
[(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate has a molecular weight of 391.45 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 30044248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).