(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

C18H25N3O5S — CID 9300050

IUPAC(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCC(C)NC(=O)CNC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H25N3O5S/c1-14(2)20-18(23)13-19-17(22)8-5-15-3-6-16(7-4-15)27(24,25)21-9-11-26-12-10-21/h3-8,14H,9-13H2,1-2H3,(H,19,22)(H,20,23)/b8-5+
InChIKeyWHMBXHPZCGSKFH-VMPITWQZSA-N
MW395.48 g/mol
LogP0.36
Rot. Bonds7

About (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (PubChem CID 9300050) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
PubChem CID9300050
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCC(C)NC(=O)CNC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H25N3O5S/c1-14(2)20-18(23)13-19-17(22)8-5-15-3-6-16(7-4-15)27(24,25)21-9-11-26-12-10-21/h3-8,14H,9-13H2,1-2H3,(H,19,22)(H,20,23)/b8-5+
InChIKeyWHMBXHPZCGSKFH-VMPITWQZSA-N
XLogP0.36
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6008893
N-(3-methylbutyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 78288601
propan-2-yl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]propanoate
CID 55440480
N-butyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 78780527
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 2336227
(E)-N-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2421567
(E)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylprop-2-enamide
CID 30505444
(E)-N-(4-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2664919
methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate
CID 16568787
(E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2421551
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide
CID 6212342
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]prop-2-enamide
CID 4787075

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (CID 9300050) is (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is CC(C)NC(=O)CNC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The InChIKey is WHMBXHPZCGSKFH-VMPITWQZSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-14(2)20-18(23)13-19-17(22)8-5-15-3-6-16(7-4-15)27(24,25)21-9-11-26-12-10-21/h3-8,14H,9-13H2,1-2H3,(H,19,22)(H,20,23)/b8-5+.
What are the key properties of (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide has a molecular weight of 395.48 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 9300050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).