(3S)-1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide

C18H28N2O6S — CID 125042648

IUPAC(3S)-1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(OC)c(OC)c2OC)C1
InChIInChI=1S/C18H28N2O6S/c1-5-27(22,23)20-10-6-7-14(12-20)18(21)19-11-13-8-9-15(24-2)17(26-4)16(13)25-3/h8-9,14H,5-7,10-12H2,1-4H3,(H,19,21)/t14-/m0/s1
InChIKeyAKNWMSYRPYWDAC-AWEZNQCLSA-N
MW400.50 g/mol
LogP1.39
Rot. Bonds8

About (3S)-1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide

(3S)-1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 125042648) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is (3S)-1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID125042648
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Name(3S)-1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(OC)c(OC)c2OC)C1
InChIInChI=1S/C18H28N2O6S/c1-5-27(22,23)20-10-6-7-14(12-20)18(21)19-11-13-8-9-15(24-2)17(26-4)16(13)25-3/h8-9,14H,5-7,10-12H2,1-4H3,(H,19,21)/t14-/m0/s1
InChIKeyAKNWMSYRPYWDAC-AWEZNQCLSA-N
XLogP1.39
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 94049674
N-[(2,3,4-trimethoxyphenyl)methyl]cyclopentanecarboxamide
CID 95945674
N-[(2,3-dimethoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 22552995
(3R)-1-[(4-fluorophenyl)methyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 94015942
1-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46762829
(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-[ethyl-(4-methoxyphenyl)sulfamoyl]piperidine-3-carboxamide
CID 93177419
N-[(2,3-dimethoxyphenyl)methyl]-1-[ethyl-(4-methoxyphenyl)sulfamoyl]piperidine-3-carboxamide
CID 22552953
(3S)-N-(3,4-dimethoxyphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447145
(3R)-1-ethylsulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 40515569
(3S)-1-(dimethylsulfamoyl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 93486945
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 28550165
(3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562311

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide (CID 125042648) is (3S)-1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(OC)c(OC)c2OC)C1.
What is the InChIKey of (3S)-1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is AKNWMSYRPYWDAC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N2O6S/c1-5-27(22,23)20-10-6-7-14(12-20)18(21)19-11-13-8-9-15(24-2)17(26-4)16(13)25-3/h8-9,14H,5-7,10-12H2,1-4H3,(H,19,21)/t14-/m0/s1.
What are the key properties of (3S)-1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 125042648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).