[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate

C26H29N3O8S — CID 4840225

IUPAC[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C26H29N3O8S/c1-35-22-10-6-18(16-23(22)38(33,34)29-12-14-36-15-13-29)7-11-25(31)37-17-24(30)28-21-5-3-2-4-20(21)26(32)27-19-8-9-19/h2-7,10-11,16,19H,8-9,12-15,17H2,1H3,(H,27,32)(H,28,30)
InChIKeyZEDUPAWGFZSSFX-UHFFFAOYSA-N
MW543.60 g/mol
LogP1.80
Rot. Bonds10

About [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate

[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 4840225) has the molecular formula C26H29N3O8S and a molecular weight of 543.60 g/mol. Its IUPAC name is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
PubChem CID4840225
Molecular FormulaC26H29N3O8S
Molecular Weight543.60 g/mol
Exact Mass543.17
IUPAC Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C26H29N3O8S/c1-35-22-10-6-18(16-23(22)38(33,34)29-12-14-36-15-13-29)7-11-25(31)37-17-24(30)28-21-5-3-2-4-20(21)26(32)27-19-8-9-19/h2-7,10-11,16,19H,8-9,12-15,17H2,1H3,(H,27,32)(H,28,30)
InChIKeyZEDUPAWGFZSSFX-UHFFFAOYSA-N
XLogP1.80
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 3577792
[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 6110421
N-(2-ethylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4800980
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4027660
(E)-N-(2-tert-butylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2117973
(3-fluorophenyl)methyl (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 18277205
3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N'-[2-(3-methylphenoxy)acetyl]prop-2-enehydrazide
CID 4037434
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 6121329
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6186952
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587081
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852438
ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate
CID 71904016

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 4840225) is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is ZEDUPAWGFZSSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O8S/c1-35-22-10-6-18(16-23(22)38(33,34)29-12-14-36-15-13-29)7-11-25(31)37-17-24(30)28-21-5-3-2-4-20(21)26(32)27-19-8-9-19/h2-7,10-11,16,19H,8-9,12-15,17H2,1H3,(H,27,32)(H,28,30).
What are the key properties of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 543.60 g/mol, XLogP of 1.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 4840225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).