[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

C22H25BrN2O6S — CID 98413004

IUPAC[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESCCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C22H25BrN2O6S/c1-3-16-4-7-18(8-5-16)24-21(26)15(2)31-22(27)17-6-9-19(23)20(14-17)32(28,29)25-10-12-30-13-11-25/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,26)/t15-/m1/s1
InChIKeyOEIWWXBPEWFNQK-OAHLLOKOSA-N
MW525.42 g/mol
LogP3.22
Rot. Bonds7

About [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 98413004) has the molecular formula C22H25BrN2O6S and a molecular weight of 525.42 g/mol. Its IUPAC name is [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
PubChem CID98413004
Molecular FormulaC22H25BrN2O6S
Molecular Weight525.42 g/mol
Exact Mass524.06
IUPAC Name[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESCCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C22H25BrN2O6S/c1-3-16-4-7-18(8-5-16)24-21(26)15(2)31-22(27)17-6-9-19(23)20(14-17)32(28,29)25-10-12-30-13-11-25/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,26)/t15-/m1/s1
InChIKeyOEIWWXBPEWFNQK-OAHLLOKOSA-N
XLogP3.22
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 2108270
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[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 98869376
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[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 9416375
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CID 5012699
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
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[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 42974485
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 55313272
[(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 26919544
[(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 98412961
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (CID 98413004) is [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is OEIWWXBPEWFNQK-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25BrN2O6S/c1-3-16-4-7-18(8-5-16)24-21(26)15(2)31-22(27)17-6-9-19(23)20(14-17)32(28,29)25-10-12-30-13-11-25/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,26)/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 525.42 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 98413004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).