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

C18H28N2O6S — CID 94049674

IUPAC1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C18H28N2O6S/c1-5-27(22,23)20-10-8-13(9-11-20)18(21)19-12-14-6-7-15(24-2)17(26-4)16(14)25-3/h6-7,13H,5,8-12H2,1-4H3,(H,19,21)
InChIKeyFYYREIZQKZGYQD-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.39
Rot. Bonds8

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

1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 94049674) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
PubChem CID94049674
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Name1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C18H28N2O6S/c1-5-27(22,23)20-10-8-13(9-11-20)18(21)19-12-14-6-7-15(24-2)17(26-4)16(14)25-3/h6-7,13H,5,8-12H2,1-4H3,(H,19,21)
InChIKeyFYYREIZQKZGYQD-UHFFFAOYSA-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-[(4-methylphenyl)methylsulfonyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46762829
(3S)-1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 125042648
N-[(2,3,4-trimethoxyphenyl)methyl]cyclopentanecarboxamide
CID 95945674
N-[(2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 774752
1-butylsulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 113005041
(2R)-2-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 95279316
ethyl 1-[N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157750
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 126363982
1-(3,4-dimethoxyphenyl)sulfonyl-N-[(2,4-dimethylphenyl)methyl]piperidine-4-carboxamide
CID 46587702
2-(cyclopropylmethylamino)-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide;hydrochloride
CID 119716059
N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 167981659
1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 26444974

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide (CID 94049674) is 1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(OC)c(OC)c2OC)CC1.
What is the InChIKey of 1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is FYYREIZQKZGYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O6S/c1-5-27(22,23)20-10-8-13(9-11-20)18(21)19-12-14-6-7-15(24-2)17(26-4)16(14)25-3/h6-7,13H,5,8-12H2,1-4H3,(H,19,21).
What are the key properties of 1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide?
1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-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 1-ethylsulfonyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 94049674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).