methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate

C17H21NO7S — CID 16568787

IUPACmethyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate
SMILESCOC(=O)C(C)OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C17H21NO7S/c1-13(17(20)23-2)25-16(19)8-5-14-3-6-15(7-4-14)26(21,22)18-9-11-24-12-10-18/h3-8,13H,9-12H2,1-2H3/b8-5+
InChIKeyCVVCGQDUNHLZES-VMPITWQZSA-N
MW383.42 g/mol
LogP0.83
Rot. Bonds6

About methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate

methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate (PubChem CID 16568787) has the molecular formula C17H21NO7S and a molecular weight of 383.42 g/mol. Its IUPAC name is methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate
PubChem CID16568787
Molecular FormulaC17H21NO7S
Molecular Weight383.42 g/mol
Exact Mass383.10
IUPAC Namemethyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate
SMILESCOC(=O)C(C)OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C17H21NO7S/c1-13(17(20)23-2)25-16(19)8-5-14-3-6-15(7-4-14)26(21,22)18-9-11-24-12-10-18/h3-8,13H,9-12H2,1-2H3/b8-5+
InChIKeyCVVCGQDUNHLZES-VMPITWQZSA-N
XLogP0.83
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate
CID 16568764
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 8790147
methyl (2S)-2-(4-morpholin-4-ylsulfonylphenoxy)propanoate
CID 9331081
[2-(carbamoylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4998576
propan-2-yl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]propanoate
CID 55440480
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 41359225
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 7649305
N-(3-methylbutyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 78288601
[1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate
CID 3895054
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6008893
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9300050
phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2357522

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate?
The IUPAC name of methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate (CID 16568787) is methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate.
What is the SMILES notation for methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate?
The canonical SMILES for methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate is COC(=O)C(C)OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate?
The InChIKey is CVVCGQDUNHLZES-VMPITWQZSA-N. The full InChI is InChI=1S/C17H21NO7S/c1-13(17(20)23-2)25-16(19)8-5-14-3-6-15(7-4-14)26(21,22)18-9-11-24-12-10-18/h3-8,13H,9-12H2,1-2H3/b8-5+.
What are the key properties of methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate?
methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate has a molecular weight of 383.42 g/mol, XLogP of 0.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate is sourced from PubChem (CID 16568787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).