[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate

C24H36N2O7S — CID 55373823

IUPAC[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)N2CC(C)OC(C)C2)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C24H36N2O7S/c1-15-9-16(2)12-26(11-15)34(29,30)22-10-20(7-8-21(22)31-6)24(28)33-19(5)23(27)25-13-17(3)32-18(4)14-25/h7-8,10,15-19H,9,11-14H2,1-6H3
InChIKeyIFDLBUAHPHWBPF-UHFFFAOYSA-N
MW496.63 g/mol
LogP2.54
Rot. Bonds6

About [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate

[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate (PubChem CID 55373823) has the molecular formula C24H36N2O7S and a molecular weight of 496.63 g/mol. Its IUPAC name is [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate.

Molecular Properties

Compound Name[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
PubChem CID55373823
Molecular FormulaC24H36N2O7S
Molecular Weight496.63 g/mol
Exact Mass496.22
IUPAC Name[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)N2CC(C)OC(C)C2)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C24H36N2O7S/c1-15-9-16(2)12-26(11-15)34(29,30)22-10-20(7-8-21(22)31-6)24(28)33-19(5)23(27)25-13-17(3)32-18(4)14-25/h7-8,10,15-19H,9,11-14H2,1-6H3
InChIKeyIFDLBUAHPHWBPF-UHFFFAOYSA-N
XLogP2.54
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028418
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide
CID 46423752
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 55318389
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethoxy-4-methoxybenzamide
CID 51279171
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 55316324
[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone
CID 56547072
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46790142
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26009077
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4854960
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 55473720
[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-fluorobenzoate
CID 97024014
4-(2-methoxy-5-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2933021

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
The IUPAC name of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate (CID 55373823) is [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate.
What is the SMILES notation for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
The canonical SMILES for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)N2CC(C)OC(C)C2)cc1S(=O)(=O)N1CC(C)CC(C)C1.
What is the InChIKey of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
The InChIKey is IFDLBUAHPHWBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O7S/c1-15-9-16(2)12-26(11-15)34(29,30)22-10-20(7-8-21(22)31-6)24(28)33-19(5)23(27)25-13-17(3)32-18(4)14-25/h7-8,10,15-19H,9,11-14H2,1-6H3.
What are the key properties of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate has a molecular weight of 496.63 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate is sourced from PubChem (CID 55373823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).