[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate

C23H34N2O8S — CID 43028404

IUPAC[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CC(C)CC(C)C2)c1
InChIInChI=1S/C23H34N2O8S/c1-5-32-22(27)7-6-10-24-21(26)15-33-23(28)18-8-9-19(31-4)20(12-18)34(29,30)25-13-16(2)11-17(3)14-25/h8-9,12,16-17H,5-7,10-11,13-15H2,1-4H3,(H,24,26)
InChIKeyMUYTWEQISNSHON-UHFFFAOYSA-N
MW498.60 g/mol
LogP1.98
Rot. Bonds11

About [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate

[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate (PubChem CID 43028404) has the molecular formula C23H34N2O8S and a molecular weight of 498.60 g/mol. Its IUPAC name is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
PubChem CID43028404
Molecular FormulaC23H34N2O8S
Molecular Weight498.60 g/mol
Exact Mass498.20
IUPAC Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CC(C)CC(C)C2)c1
InChIInChI=1S/C23H34N2O8S/c1-5-32-22(27)7-6-10-24-21(26)15-33-23(28)18-8-9-19(31-4)20(12-18)34(29,30)25-13-16(2)11-17(3)14-25/h8-9,12,16-17H,5-7,10-11,13-15H2,1-4H3,(H,24,26)
InChIKeyMUYTWEQISNSHON-UHFFFAOYSA-N
XLogP1.98
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate with MolForge

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028377
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028384
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028400
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethoxy-4-methoxybenzamide
CID 51279171
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028380
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4854960
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42964173
ethyl 5-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoyl]amino]thiadiazole-4-carboxylate
CID 55671078
N-butyl-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-methylbenzamide
CID 55547953
N-[2-(dimethylamino)-2-oxoethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzamide
CID 55408650
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide
CID 46423752
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-prop-2-enylbenzamide
CID 51157554

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
The IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate (CID 43028404) is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate.
What is the SMILES notation for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
The canonical SMILES for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate is CCOC(=O)CCCNC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CC(C)CC(C)C2)c1.
What is the InChIKey of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
The InChIKey is MUYTWEQISNSHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O8S/c1-5-32-22(27)7-6-10-24-21(26)15-33-23(28)18-8-9-19(31-4)20(12-18)34(29,30)25-13-16(2)11-17(3)14-25/h8-9,12,16-17H,5-7,10-11,13-15H2,1-4H3,(H,24,26).
What are the key properties of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate has a molecular weight of 498.60 g/mol, XLogP of 1.98, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate is sourced from PubChem (CID 43028404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).