[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

C18H23N3O6S — CID 7825329

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N(C)CCC#N
InChIInChI=1S/C18H23N3O6S/c1-14-4-5-15(28(24,25)21-8-10-26-11-9-21)12-16(14)18(23)27-13-17(22)20(2)7-3-6-19/h4-5,12H,3,7-11,13H2,1-2H3
InChIKeyJMFRONJWDWMHDU-UHFFFAOYSA-N
MW409.46 g/mol
LogP0.54
Rot. Bonds7

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 7825329) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID7825329
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N(C)CCC#N
InChIInChI=1S/C18H23N3O6S/c1-14-4-5-15(28(24,25)21-8-10-26-11-9-21)12-16(14)18(23)27-13-17(22)20(2)7-3-6-19/h4-5,12H,3,7-11,13H2,1-2H3
InChIKeyJMFRONJWDWMHDU-UHFFFAOYSA-N
XLogP0.54
TPSA117.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[benzyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2123086
[2-(N-methylanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2478788
(2-methoxy-2-oxoethyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16568663
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 41165925
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 5042626
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528817
(4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 7913061
(4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2715867
N-(2-cyanoethyl)-N,3-dimethyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide
CID 3596456
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 8761995
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 16543682
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521150

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 7825329) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N(C)CCC#N.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is JMFRONJWDWMHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-14-4-5-15(28(24,25)21-8-10-26-11-9-21)12-16(14)18(23)27-13-17(22)20(2)7-3-6-19/h4-5,12H,3,7-11,13H2,1-2H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 409.46 g/mol, XLogP of 0.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 7825329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).