[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

C24H30N2O7S — CID 42980655

IUPAC[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2c(C)cc(C)cc2C)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C24H30N2O7S/c1-15-12-16(2)22(17(3)13-15)25-23(27)18(4)33-24(28)19-6-7-20(31-5)21(14-19)34(29,30)26-8-10-32-11-9-26/h6-7,12-14,18H,8-11H2,1-5H3,(H,25,27)
InChIKeyFECIUTAOSHVXAX-UHFFFAOYSA-N
MW490.58 g/mol
LogP2.83
Rot. Bonds7

About [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 42980655) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
PubChem CID42980655
Molecular FormulaC24H30N2O7S
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC Name[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2c(C)cc(C)cc2C)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C24H30N2O7S/c1-15-12-16(2)22(17(3)13-15)25-23(27)18(4)33-24(28)19-6-7-20(31-5)21(14-19)34(29,30)26-8-10-32-11-9-26/h6-7,12-14,18H,8-11H2,1-5H3,(H,25,27)
InChIKeyFECIUTAOSHVXAX-UHFFFAOYSA-N
XLogP2.83
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42963448
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42973039
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 3409715
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 45355210
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 24982903
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596359
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596363
(1-methoxy-1-oxopropan-2-yl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568784
[(1R)-1-phenylethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 8873587
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596350
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26009077
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 2679093

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (CID 42980655) is [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(=O)OC(C)C(=O)Nc2c(C)cc(C)cc2C)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is FECIUTAOSHVXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-15-12-16(2)22(17(3)13-15)25-23(27)18(4)33-24(28)19-6-7-20(31-5)21(14-19)34(29,30)26-8-10-32-11-9-26/h6-7,12-14,18H,8-11H2,1-5H3,(H,25,27).
What are the key properties of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 490.58 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 42980655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).