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

C26H29N7O3S — CID 24995631

IUPACN-[3-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide
SMILESCOc1cc(CN2CCN(C)CC2)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C26H29N7O3S/c1-32-10-12-33(13-11-32)18-19-14-20(16-21(15-19)36-2)28-25-26(30-24-8-4-3-7-23(24)29-25)31-37(34,35)22-6-5-9-27-17-22/h3-9,14-17H,10-13,18H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyIIWFUABEXAAYNH-UHFFFAOYSA-N
MW519.63 g/mol
LogP3.33
Rot. Bonds8

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

N-[3-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide (PubChem CID 24995631) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is N-[3-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide
PubChem CID24995631
Molecular FormulaC26H29N7O3S
Molecular Weight519.63 g/mol
Exact Mass519.21
IUPAC NameN-[3-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide
SMILESCOc1cc(CN2CCN(C)CC2)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C26H29N7O3S/c1-32-10-12-33(13-11-32)18-19-14-20(16-21(15-19)36-2)28-25-26(30-24-8-4-3-7-23(24)29-25)31-37(34,35)22-6-5-9-27-17-22/h3-9,14-17H,10-13,18H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyIIWFUABEXAAYNH-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-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of N-[3-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide (CID 24995631) is N-[3-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-[3-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide is COc1cc(CN2CCN(C)CC2)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1.
What is the InChIKey of N-[3-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The InChIKey is IIWFUABEXAAYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-32-10-12-33(13-11-32)18-19-14-20(16-21(15-19)36-2)28-25-26(30-24-8-4-3-7-23(24)29-25)31-37(34,35)22-6-5-9-27-17-22/h3-9,14-17H,10-13,18H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of N-[3-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
N-[3-[3-methoxy-5-[(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-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 24995631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).