[2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

C20H28N2O6S — CID 9340017

IUPAC[2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESCCCCN(C)C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H28N2O6S/c1-3-4-11-21(2)19(23)16-28-20(24)10-7-17-5-8-18(9-6-17)29(25,26)22-12-14-27-15-13-22/h5-10H,3-4,11-16H2,1-2H3/b10-7+
InChIKeyOIJCGNWDJPJTDB-JXMROGBWSA-N
MW424.52 g/mol
LogP1.52
Rot. Bonds9

About [2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

[2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 9340017) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is [2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
PubChem CID9340017
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name[2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESCCCCN(C)C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H28N2O6S/c1-3-4-11-21(2)19(23)16-28-20(24)10-7-17-5-8-18(9-6-17)29(25,26)22-12-14-27-15-13-22/h5-10H,3-4,11-16H2,1-2H3/b10-7+
InChIKeyOIJCGNWDJPJTDB-JXMROGBWSA-N
XLogP1.52
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4998576
phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2357522
[2-(4-chlorophenyl)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 3508397
N-butyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 78780527
methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate
CID 16568787
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 41359225
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2357545
(5-methyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 8790100
ethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate
CID 55725920
(E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 26994510
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4232932
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 42005812

Frequently Asked Questions

What is the IUPAC name of [2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of [2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 9340017) is [2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for [2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is CCCCN(C)C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of [2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is OIJCGNWDJPJTDB-JXMROGBWSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-3-4-11-21(2)19(23)16-28-20(24)10-7-17-5-8-18(9-6-17)29(25,26)22-12-14-27-15-13-22/h5-10H,3-4,11-16H2,1-2H3/b10-7+.
What are the key properties of [2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
[2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 424.52 g/mol, XLogP of 1.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 9340017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).