1-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one

C23H25N7O3S — CID 142494295

IUPAC1-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3nc4ccc(-c5cn[nH]c5)cc4n(C)c3=O)cc2)CC1
InChIInChI=1S/C23H25N7O3S/c1-28-9-11-30(12-10-28)34(32,33)19-6-4-18(5-7-19)26-22-23(31)29(2)21-13-16(3-8-20(21)27-22)17-14-24-25-15-17/h3-8,13-15H,9-12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyGSTQYFFNUWBESI-UHFFFAOYSA-N
MW479.57 g/mol
LogP2.00
Rot. Bonds5

About 1-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one

1-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one (PubChem CID 142494295) has the molecular formula C23H25N7O3S and a molecular weight of 479.57 g/mol. Its IUPAC name is 1-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one.

Molecular Properties

Compound Name1-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one
PubChem CID142494295
Molecular FormulaC23H25N7O3S
Molecular Weight479.57 g/mol
Exact Mass479.17
IUPAC Name1-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3nc4ccc(-c5cn[nH]c5)cc4n(C)c3=O)cc2)CC1
InChIInChI=1S/C23H25N7O3S/c1-28-9-11-30(12-10-28)34(32,33)19-6-4-18(5-7-19)26-22-23(31)29(2)21-13-16(3-8-20(21)27-22)17-14-24-25-15-17/h3-8,13-15H,9-12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyGSTQYFFNUWBESI-UHFFFAOYSA-N
XLogP2.00
TPSA116.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
The IUPAC name of 1-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one (CID 142494295) is 1-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one.
What is the SMILES notation for 1-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
The canonical SMILES for 1-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one is CN1CCN(S(=O)(=O)c2ccc(Nc3nc4ccc(-c5cn[nH]c5)cc4n(C)c3=O)cc2)CC1.
What is the InChIKey of 1-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
The InChIKey is GSTQYFFNUWBESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3S/c1-28-9-11-30(12-10-28)34(32,33)19-6-4-18(5-7-19)26-22-23(31)29(2)21-13-16(3-8-20(21)27-22)17-14-24-25-15-17/h3-8,13-15H,9-12H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 1-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
1-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one has a molecular weight of 479.57 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one is sourced from PubChem (CID 142494295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).