N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide

C28H30N6O4S — CID 24993450

IUPACN-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide
SMILESCOc1ccc(CC2CCN(C(C)=O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C28H30N6O4S/c1-19(35)34-14-11-20(12-15-34)16-21-9-10-22(38-2)17-26(21)32-27-28(31-25-8-4-3-7-24(25)30-27)33-39(36,37)23-6-5-13-29-18-23/h3-10,13,17-18,20H,11-12,14-16H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyVMNXLHZCLLYDBA-UHFFFAOYSA-N
MW546.65 g/mol
LogP4.38
Rot. Bonds8

About N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide

N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide (PubChem CID 24993450) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide
PubChem CID24993450
Molecular FormulaC28H30N6O4S
Molecular Weight546.65 g/mol
Exact Mass546.20
IUPAC NameN-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide
SMILESCOc1ccc(CC2CCN(C(C)=O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C28H30N6O4S/c1-19(35)34-14-11-20(12-15-34)16-21-9-10-22(38-2)17-26(21)32-27-28(31-25-8-4-3-7-24(25)30-27)33-39(36,37)23-6-5-13-29-18-23/h3-10,13,17-18,20H,11-12,14-16H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyVMNXLHZCLLYDBA-UHFFFAOYSA-N
XLogP4.38
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide (CID 24993450) is N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide is COc1ccc(CC2CCN(C(C)=O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1.
What is the InChIKey of N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The InChIKey is VMNXLHZCLLYDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-19(35)34-14-11-20(12-15-34)16-21-9-10-22(38-2)17-26(21)32-27-28(31-25-8-4-3-7-24(25)30-27)33-39(36,37)23-6-5-13-29-18-23/h3-10,13,17-18,20H,11-12,14-16H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide has a molecular weight of 546.65 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 24993450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).