[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

C21H30N2O7S — CID 4854960

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2CC(C)CC(C)C2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H30N2O7S/c1-15-10-16(2)13-22(12-15)20(24)14-30-21(25)17-4-5-18(28-3)19(11-17)31(26,27)23-6-8-29-9-7-23/h4-5,11,15-16H,6-10,12-14H2,1-3H3
InChIKeyIHCITYMUMCICRL-UHFFFAOYSA-N
MW454.55 g/mol
LogP1.38
Rot. Bonds6

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 4854960) has the molecular formula C21H30N2O7S and a molecular weight of 454.55 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
PubChem CID4854960
Molecular FormulaC21H30N2O7S
Molecular Weight454.55 g/mol
Exact Mass454.18
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2CC(C)CC(C)C2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H30N2O7S/c1-15-10-16(2)13-22(12-15)20(24)14-30-21(25)17-4-5-18(28-3)19(11-17)31(26,27)23-6-8-29-9-7-23/h4-5,11,15-16H,6-10,12-14H2,1-3H3
InChIKeyIHCITYMUMCICRL-UHFFFAOYSA-N
XLogP1.38
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305622
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973541
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592108
(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509356
propyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 27000014
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 7825374
(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-[(3R)-3-methylpyrrolidin-1-yl]methanone
CID 95285624
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 25337775
(2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 7197127
[2-(2,5-diethylphenyl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42986055
[2-(4-butylphenyl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42985506
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615168

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (CID 4854960) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(=O)OCC(=O)N2CC(C)CC(C)C2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is IHCITYMUMCICRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O7S/c1-15-10-16(2)13-22(12-15)20(24)14-30-21(25)17-4-5-18(28-3)19(11-17)31(26,27)23-6-8-29-9-7-23/h4-5,11,15-16H,6-10,12-14H2,1-3H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 454.55 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4854960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).