4-[4-(4-cyclobutylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid

C23H28N4O4S — CID 67994368

IUPAC4-[4-(4-cyclobutylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(N3CCN(S(=O)(=O)C4CCC4)CC3)cc2)c2ccccc21
InChIInChI=1S/C23H28N4O4S/c28-23(29)27-17-16-26(21-6-1-2-7-22(21)27)19-10-8-18(9-11-19)24-12-14-25(15-13-24)32(30,31)20-4-3-5-20/h1-2,6-11,20H,3-5,12-17H2,(H,28,29)
InChIKeyIKFJYDVWCVSYSQ-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.33
Rot. Bonds4

About 4-[4-(4-cyclobutylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid

4-[4-(4-cyclobutylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 67994368) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-[4-(4-cyclobutylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-cyclobutylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID67994368
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name4-[4-(4-cyclobutylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(N3CCN(S(=O)(=O)C4CCC4)CC3)cc2)c2ccccc21
InChIInChI=1S/C23H28N4O4S/c28-23(29)27-17-16-26(21-6-1-2-7-22(21)27)19-10-8-18(9-11-19)24-12-14-25(15-13-24)32(30,31)20-4-3-5-20/h1-2,6-11,20H,3-5,12-17H2,(H,28,29)
InChIKeyIKFJYDVWCVSYSQ-UHFFFAOYSA-N
XLogP3.33
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyclobutylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of 4-[4-(4-cyclobutylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 67994368) is 4-[4-(4-cyclobutylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for 4-[4-(4-cyclobutylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for 4-[4-(4-cyclobutylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid is O=C(O)N1CCN(c2ccc(N3CCN(S(=O)(=O)C4CCC4)CC3)cc2)c2ccccc21.
What is the InChIKey of 4-[4-(4-cyclobutylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is IKFJYDVWCVSYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c28-23(29)27-17-16-26(21-6-1-2-7-22(21)27)19-10-8-18(9-11-19)24-12-14-25(15-13-24)32(30,31)20-4-3-5-20/h1-2,6-11,20H,3-5,12-17H2,(H,28,29).
What are the key properties of 4-[4-(4-cyclobutylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
4-[4-(4-cyclobutylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 456.57 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyclobutylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 67994368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).