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

C25H32N2O6S — CID 43028380

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(C)Cc2ccccc2)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C25H32N2O6S/c1-18-12-19(2)15-27(14-18)34(30,31)23-13-21(10-11-22(23)32-4)25(29)33-17-24(28)26(3)16-20-8-6-5-7-9-20/h5-11,13,18-19H,12,14-17H2,1-4H3
InChIKeyHYLGSTHQNDWKRJ-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.18
Rot. Bonds8

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

[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate (PubChem CID 43028380) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
PubChem CID43028380
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(C)Cc2ccccc2)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C25H32N2O6S/c1-18-12-19(2)15-27(14-18)34(30,31)23-13-21(10-11-22(23)32-4)25(29)33-17-24(28)26(3)16-20-8-6-5-7-9-20/h5-11,13,18-19H,12,14-17H2,1-4H3
InChIKeyHYLGSTHQNDWKRJ-UHFFFAOYSA-N
XLogP3.18
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028377
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4565875
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028404
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethoxy-4-methoxybenzamide
CID 51279171
N-benzyl-4-methoxy-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742269
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
[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
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4854960
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973541
3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028418

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate (CID 43028380) is [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)N(C)Cc2ccccc2)cc1S(=O)(=O)N1CC(C)CC(C)C1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
The InChIKey is HYLGSTHQNDWKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-18-12-19(2)15-27(14-18)34(30,31)23-13-21(10-11-22(23)32-4)25(29)33-17-24(28)26(3)16-20-8-6-5-7-9-20/h5-11,13,18-19H,12,14-17H2,1-4H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate has a molecular weight of 488.61 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate is sourced from PubChem (CID 43028380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).