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

C22H26N2O5S — CID 2704705

IUPAC(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)c2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H26N2O5S/c1-17(19-6-4-3-5-7-19)23-22(25)11-9-18-8-10-20(28-2)21(16-18)30(26,27)24-12-14-29-15-13-24/h3-11,16-17H,12-15H2,1-2H3,(H,23,25)/b11-9+/t17-/m0/s1
InChIKeyCTAGAYKKNHOXBI-KAMXEHQASA-N
MW430.53 g/mol
LogP2.61
Rot. Bonds7

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

(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 2704705) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID2704705
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)c2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H26N2O5S/c1-17(19-6-4-3-5-7-19)23-22(25)11-9-18-8-10-20(28-2)21(16-18)30(26,27)24-12-14-29-15-13-24/h3-11,16-17H,12-15H2,1-2H3,(H,23,25)/b11-9+/t17-/m0/s1
InChIKeyCTAGAYKKNHOXBI-KAMXEHQASA-N
XLogP2.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.61
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)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2664210
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methyl-1-phenylbutyl)prop-2-enamide
CID 24685201
3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-pentan-3-ylprop-2-enamide
CID 4801939
4-methoxy-3-morpholin-4-ylsulfonyl-N-[(1S)-1-phenylethyl]benzamide
CID 8712994
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2622921
(E)-N-(2-tert-butylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2117973
N-(2-ethylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4800980
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
3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 5188502
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 2704705) is (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide is COc1ccc(/C=C/C(=O)N[C@@H](C)c2ccccc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is CTAGAYKKNHOXBI-KAMXEHQASA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-17(19-6-4-3-5-7-19)23-22(25)11-9-18-8-10-20(28-2)21(16-18)30(26,27)24-12-14-29-15-13-24/h3-11,16-17H,12-15H2,1-2H3,(H,23,25)/b11-9+/t17-/m0/s1.
What are the key properties of (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 430.53 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 2704705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).