[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate

C18H26N2O6S — CID 7974631

IUPAC[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)NC)c1
InChIInChI=1S/C18H26N2O6S/c1-4-14-7-5-6-10-20(14)17(21)12-26-18(22)13-8-9-15(25-3)16(11-13)27(23,24)19-2/h8-9,11,14,19H,4-7,10,12H2,1-3H3/t14-/m0/s1
InChIKeySLUROGHFUYTBCD-AWEZNQCLSA-N
MW398.48 g/mol
LogP1.55
Rot. Bonds7

About [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate

[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate (PubChem CID 7974631) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
PubChem CID7974631
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)NC)c1
InChIInChI=1S/C18H26N2O6S/c1-4-14-7-5-6-10-20(14)17(21)12-26-18(22)13-8-9-15(25-3)16(11-13)27(23,24)19-2/h8-9,11,14,19H,4-7,10,12H2,1-3H3/t14-/m0/s1
InChIKeySLUROGHFUYTBCD-AWEZNQCLSA-N
XLogP1.55
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide;hydrochloride
CID 119468592
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
CID 46791269
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxybenzoate
CID 2371514
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973357
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257402
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 7842559
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-benzoylbenzoate
CID 7203935
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133637
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200516
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200513
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974671
[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate (CID 7974631) is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate is CC[C@H]1CCCCN1C(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)NC)c1.
What is the InChIKey of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The InChIKey is SLUROGHFUYTBCD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-4-14-7-5-6-10-20(14)17(21)12-26-18(22)13-8-9-15(25-3)16(11-13)27(23,24)19-2/h8-9,11,14,19H,4-7,10,12H2,1-3H3/t14-/m0/s1.
What are the key properties of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate has a molecular weight of 398.48 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7974631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).