[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate

C24H30N2O6S — CID 55421315

IUPAC[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cc(S(=O)(=O)N3CCCCC3C)ccc2C)cc1
InChIInChI=1S/C24H30N2O6S/c1-16-8-13-21(33(29,30)26-14-6-5-7-17(26)2)15-22(16)24(28)32-18(3)23(27)25-19-9-11-20(31-4)12-10-19/h8-13,15,17-18H,5-7,14H2,1-4H3,(H,25,27)
InChIKeyUTOLJGGTUMCISK-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.75
Rot. Bonds7

About [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 55421315) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID55421315
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cc(S(=O)(=O)N3CCCCC3C)ccc2C)cc1
InChIInChI=1S/C24H30N2O6S/c1-16-8-13-21(33(29,30)26-14-6-5-7-17(26)2)15-22(16)24(28)32-18(3)23(27)25-19-9-11-20(31-4)12-10-19/h8-13,15,17-18H,5-7,14H2,1-4H3,(H,25,27)
InChIKeyUTOLJGGTUMCISK-UHFFFAOYSA-N
XLogP3.75
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46624379
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46624528
(1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55320484
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55421340
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573802
[(2S)-1-anilino-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573922
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55388786
N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55342700
N-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55389570
2-methyl-5-(2-methylpiperidin-1-yl)sulfonyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 134010325
2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 35518524
methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate
CID 55942554

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate (CID 55421315) is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate is COc1ccc(NC(=O)C(C)OC(=O)c2cc(S(=O)(=O)N3CCCCC3C)ccc2C)cc1.
What is the InChIKey of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is UTOLJGGTUMCISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-16-8-13-21(33(29,30)26-14-6-5-7-17(26)2)15-22(16)24(28)32-18(3)23(27)25-19-9-11-20(31-4)12-10-19/h8-13,15,17-18H,5-7,14H2,1-4H3,(H,25,27).
What are the key properties of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate?
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 474.58 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 55421315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).