N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide

C26H29N7O3S — CID 24884531

IUPACN-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide
SMILESCOc1ccc(CN2CCN(C)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C26H29N7O3S/c1-32-12-14-33(15-13-32)18-19-9-10-20(36-2)16-24(19)30-25-26(29-23-8-4-3-7-22(23)28-25)31-37(34,35)21-6-5-11-27-17-21/h3-11,16-17H,12-15,18H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyAOVPSLDKJXGZHY-UHFFFAOYSA-N
MW519.63 g/mol
LogP3.33
Rot. Bonds8

About N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide

N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide (PubChem CID 24884531) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide
PubChem CID24884531
Molecular FormulaC26H29N7O3S
Molecular Weight519.63 g/mol
Exact Mass519.21
IUPAC NameN-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide
SMILESCOc1ccc(CN2CCN(C)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C26H29N7O3S/c1-32-12-14-33(15-13-32)18-19-9-10-20(36-2)16-24(19)30-25-26(29-23-8-4-3-7-22(23)28-25)31-37(34,35)21-6-5-11-27-17-21/h3-11,16-17H,12-15,18H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyAOVPSLDKJXGZHY-UHFFFAOYSA-N
XLogP3.33
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide (CID 24884531) is N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide is COc1ccc(CN2CCN(C)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1.
What is the InChIKey of N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The InChIKey is AOVPSLDKJXGZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-32-12-14-33(15-13-32)18-19-9-10-20(36-2)16-24(19)30-25-26(29-23-8-4-3-7-22(23)28-25)31-37(34,35)21-6-5-11-27-17-21/h3-11,16-17H,12-15,18H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide has a molecular weight of 519.63 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 24884531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).