(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methyl-1-phenylbutyl)prop-2-enamide

C25H32N2O5S — CID 24685201

IUPAC(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methyl-1-phenylbutyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(CC(C)C)c2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C25H32N2O5S/c1-19(2)17-22(21-7-5-4-6-8-21)26-25(28)12-10-20-9-11-23(31-3)24(18-20)33(29,30)27-13-15-32-16-14-27/h4-12,18-19,22H,13-17H2,1-3H3,(H,26,28)/b12-10+
InChIKeyKWRQLCMZPQGNPG-ZRDIBKRKSA-N
MW472.61 g/mol
LogP3.63
Rot. Bonds9

About (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methyl-1-phenylbutyl)prop-2-enamide

(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methyl-1-phenylbutyl)prop-2-enamide (PubChem CID 24685201) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methyl-1-phenylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methyl-1-phenylbutyl)prop-2-enamide
PubChem CID24685201
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Name(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methyl-1-phenylbutyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(CC(C)C)c2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C25H32N2O5S/c1-19(2)17-22(21-7-5-4-6-8-21)26-25(28)12-10-20-9-11-23(31-3)24(18-20)33(29,30)27-13-15-32-16-14-27/h4-12,18-19,22H,13-17H2,1-3H3,(H,26,28)/b12-10+
InChIKeyKWRQLCMZPQGNPG-ZRDIBKRKSA-N
XLogP3.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.63
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
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2622921
3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-pentan-3-ylprop-2-enamide
CID 4801939
(E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2664210
N-(2-ethylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4800980
(E)-N-(2-tert-butylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2117973
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]prop-2-enamide
CID 51568231
N-(furan-2-ylmethyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4317747
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)-3-(3-fluoro-4-methoxyphenyl)-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]prop-2-enamide
CID 9150082
3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 5188502

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methyl-1-phenylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methyl-1-phenylbutyl)prop-2-enamide (CID 24685201) is (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methyl-1-phenylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methyl-1-phenylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methyl-1-phenylbutyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(CC(C)C)c2ccccc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methyl-1-phenylbutyl)prop-2-enamide?
The InChIKey is KWRQLCMZPQGNPG-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-19(2)17-22(21-7-5-4-6-8-21)26-25(28)12-10-20-9-11-23(31-3)24(18-20)33(29,30)27-13-15-32-16-14-27/h4-12,18-19,22H,13-17H2,1-3H3,(H,26,28)/b12-10+.
What are the key properties of (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methyl-1-phenylbutyl)prop-2-enamide?
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methyl-1-phenylbutyl)prop-2-enamide has a molecular weight of 472.61 g/mol, XLogP of 3.63, 9 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-(3-methyl-1-phenylbutyl)prop-2-enamide is sourced from PubChem (CID 24685201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).