1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-cyclopropylsulfonylphenyl)-2-ethenyl-2,3-dihydroquinoxalin-1-yl]ethanone

C26H28N2O4S — CID 163927436

IUPAC1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-cyclopropylsulfonylphenyl)-2-ethenyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESC=C[C@H]1CN(C(=O)C2CCC2)c2cc(-c3ccc(S(=O)(=O)C4CC4)cc3)ccc2N1C(C)=O
InChIInChI=1S/C26H28N2O4S/c1-3-21-16-27(26(30)19-5-4-6-19)25-15-20(9-14-24(25)28(21)17(2)29)18-7-10-22(11-8-18)33(31,32)23-12-13-23/h3,7-11,14-15,19,21,23H,1,4-6,12-13,16H2,2H3/t21-/m0/s1
InChIKeyRFSQLQRLUZELPJ-NRFANRHFSA-N
MW464.59 g/mol
LogP4.34
Rot. Bonds5

About 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-cyclopropylsulfonylphenyl)-2-ethenyl-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-cyclopropylsulfonylphenyl)-2-ethenyl-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 163927436) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-cyclopropylsulfonylphenyl)-2-ethenyl-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-cyclopropylsulfonylphenyl)-2-ethenyl-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID163927436
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-cyclopropylsulfonylphenyl)-2-ethenyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESC=C[C@H]1CN(C(=O)C2CCC2)c2cc(-c3ccc(S(=O)(=O)C4CC4)cc3)ccc2N1C(C)=O
InChIInChI=1S/C26H28N2O4S/c1-3-21-16-27(26(30)19-5-4-6-19)25-15-20(9-14-24(25)28(21)17(2)29)18-7-10-22(11-8-18)33(31,32)23-12-13-23/h3,7-11,14-15,19,21,23H,1,4-6,12-13,16H2,2H3/t21-/m0/s1
InChIKeyRFSQLQRLUZELPJ-NRFANRHFSA-N
XLogP4.34
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-cyclopropylsulfonylphenyl)-2-ethenyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-cyclopropylsulfonylphenyl)-2-ethenyl-2,3-dihydroquinoxalin-1-yl]ethanone (CID 163927436) is 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-cyclopropylsulfonylphenyl)-2-ethenyl-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-cyclopropylsulfonylphenyl)-2-ethenyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-cyclopropylsulfonylphenyl)-2-ethenyl-2,3-dihydroquinoxalin-1-yl]ethanone is C=C[C@H]1CN(C(=O)C2CCC2)c2cc(-c3ccc(S(=O)(=O)C4CC4)cc3)ccc2N1C(C)=O.
What is the InChIKey of 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-cyclopropylsulfonylphenyl)-2-ethenyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is RFSQLQRLUZELPJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-3-21-16-27(26(30)19-5-4-6-19)25-15-20(9-14-24(25)28(21)17(2)29)18-7-10-22(11-8-18)33(31,32)23-12-13-23/h3,7-11,14-15,19,21,23H,1,4-6,12-13,16H2,2H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-cyclopropylsulfonylphenyl)-2-ethenyl-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-cyclopropylsulfonylphenyl)-2-ethenyl-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 464.59 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-cyclopropylsulfonylphenyl)-2-ethenyl-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 163927436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).