[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C20H28N2O6S — CID 55316004

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H28N2O6S/c1-5-21(13-15(2)3)19(23)14-28-20(24)17-7-6-16(4)18(12-17)29(25,26)22-8-10-27-11-9-22/h6-7,12H,2,5,8-11,13-14H2,1,3-4H3
InChIKeyHBVFOJFJOSMSFI-UHFFFAOYSA-N
MW424.52 g/mol
LogP1.60
Rot. Bonds8

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 55316004) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID55316004
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H28N2O6S/c1-5-21(13-15(2)3)19(23)14-28-20(24)17-7-6-16(4)18(12-17)29(25,26)22-8-10-27-11-9-22/h6-7,12H,2,5,8-11,13-14H2,1,3-4H3
InChIKeyHBVFOJFJOSMSFI-UHFFFAOYSA-N
XLogP1.60
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 55315959
(2-methoxy-2-oxoethyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568664
N,N-diethyl-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26583598
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3947537
[2-(diethylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699367
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16528861
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3421483
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 43023467
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16528945
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 7825374
[2-(N-ethylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568523
[2-oxo-2-(1-phenylethylamino)ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16528946

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 55316004) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is C=C(C)CN(CC)C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is HBVFOJFJOSMSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-5-21(13-15(2)3)19(23)14-28-20(24)17-7-6-16(4)18(12-17)29(25,26)22-8-10-27-11-9-22/h6-7,12H,2,5,8-11,13-14H2,1,3-4H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 424.52 g/mol, XLogP of 1.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 55316004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).