[2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

C18H26N2O6S — CID 7869574

IUPAC[2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(C)C)cc1S(=O)(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C18H26N2O6S/c1-13-7-5-6-10-20(13)27(23,24)16-11-14(8-9-15(16)25-4)18(22)26-12-17(21)19(2)3/h8-9,11,13H,5-7,10,12H2,1-4H3/t13-/m0/s1
InChIKeyMXAIDLRIRIETIF-ZDUSSCGKSA-N
MW398.48 g/mol
LogP1.50
Rot. Bonds6

About [2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

[2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 7869574) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID7869574
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(C)C)cc1S(=O)(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C18H26N2O6S/c1-13-7-5-6-10-20(13)27(23,24)16-11-14(8-9-15(16)25-4)18(22)26-12-17(21)19(2)3/h8-9,11,13H,5-7,10,12H2,1-4H3/t13-/m0/s1
InChIKeyMXAIDLRIRIETIF-ZDUSSCGKSA-N
XLogP1.50
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881585
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 29253390
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46791055
(2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 8778455
[(2S)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 51480092
2-[4-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55718739
phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7984818
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509351
N-cyclohexyl-N-ethyl-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 24632509
N-(cyclopropylmethyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43050283
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973357
1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 5013104

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 7869574) is [2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is COc1ccc(C(=O)OCC(=O)N(C)C)cc1S(=O)(=O)N1CCCC[C@@H]1C.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is MXAIDLRIRIETIF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-13-7-5-6-10-20(13)27(23,24)16-11-14(8-9-15(16)25-4)18(22)26-12-17(21)19(2)3/h8-9,11,13H,5-7,10,12H2,1-4H3/t13-/m0/s1.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
[2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 398.48 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 7869574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).