[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate

C18H26N2O6S — CID 7973357

IUPAC[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2CCCC[C@@H]2C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C18H26N2O6S/c1-13-7-5-6-10-20(13)17(21)12-26-18(22)14-8-9-15(25-4)16(11-14)27(23,24)19(2)3/h8-9,11,13H,5-7,10,12H2,1-4H3/t13-/m0/s1
InChIKeyCBRCXOVLGAHSFG-ZDUSSCGKSA-N
MW398.48 g/mol
LogP1.50
Rot. Bonds6

About [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate

[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate (PubChem CID 7973357) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
PubChem CID7973357
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2CCCC[C@@H]2C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C18H26N2O6S/c1-13-7-5-6-10-20(13)17(21)12-26-18(22)14-8-9-15(25-4)16(11-14)27(23,24)19(2)3/h8-9,11,13H,5-7,10,12H2,1-4H3/t13-/m0/s1
InChIKeyCBRCXOVLGAHSFG-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

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Related Compounds

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973541
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 2505986
[2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7869574
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556660
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580080
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 46627369
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974631
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392624
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305622
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553647
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 16523934
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509351

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate (CID 7973357) is [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)N2CCCC[C@@H]2C)cc1S(=O)(=O)N(C)C.
What is the InChIKey of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The InChIKey is CBRCXOVLGAHSFG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-13-7-5-6-10-20(13)17(21)12-26-18(22)14-8-9-15(25-4)16(11-14)27(23,24)19(2)3/h8-9,11,13H,5-7,10,12H2,1-4H3/t13-/m0/s1.
What are the key properties of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate?
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate 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-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 7973357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).