(E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C22H25FN2O5S — CID 2664210

IUPAC(E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)c2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H25FN2O5S/c1-16(18-5-7-19(23)8-6-18)24-22(26)10-4-17-3-9-20(29-2)21(15-17)31(27,28)25-11-13-30-14-12-25/h3-10,15-16H,11-14H2,1-2H3,(H,24,26)/b10-4+/t16-/m0/s1
InChIKeyPJUUWWPKZKRFJH-WJXUGBSRSA-N
MW448.52 g/mol
LogP2.75
Rot. Bonds7

About (E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide

(E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 2664210) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID2664210
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name(E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)c2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H25FN2O5S/c1-16(18-5-7-19(23)8-6-18)24-22(26)10-4-17-3-9-20(29-2)21(15-17)31(27,28)25-11-13-30-14-12-25/h3-10,15-16H,11-14H2,1-2H3,(H,24,26)/b10-4+/t16-/m0/s1
InChIKeyPJUUWWPKZKRFJH-WJXUGBSRSA-N
XLogP2.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
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-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 2704705
3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-pentan-3-ylprop-2-enamide
CID 4801939
(E)-N-(5-fluoro-2-methylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2683636
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methyl-1-phenylbutyl)prop-2-enamide
CID 24685201
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2622921
N-(3,5-dimethylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71903951
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 2679093
(E)-N-(4-bromophenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2704846
N-(4-bromophenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3361660
N-(4-acetylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4853468
3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 5188502
(E)-N-(2-tert-butylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2117973

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 2664210) is (E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)N[C@@H](C)c2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is PJUUWWPKZKRFJH-WJXUGBSRSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-16(18-5-7-19(23)8-6-18)24-22(26)10-4-17-3-9-20(29-2)21(15-17)31(27,28)25-11-13-30-14-12-25/h3-10,15-16H,11-14H2,1-2H3,(H,24,26)/b10-4+/t16-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 448.52 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 2664210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).