6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one

C₃₂H₃₆N₈O₃S — CID 171725748

About 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one

6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one (PubChem CID 171725748) has the molecular formula C₃₂H₃₆N₈O₃S and a molecular weight of 612.76 g/mol. Its IUPAC name is 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one.

Molecular Properties

• Compound Name: 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one
• PubChem CID: 171725748
• Molecular Formula: C₃₂H₃₆N₈O₃S
• Molecular Weight: 612.76 g/mol
• Exact Mass: 612.26
• IUPAC Name: 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one
• SMILES: C[C@@H](CN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)cnc3c2)CC1)Nc1ncnc2c(-c3cccc(CN(C)C)c3)cccc12
• InChI: InChI=1S/C32H36N8O3S/c1-22(19-39-12-14-40(15-13-39)44(42,43)25-10-11-28-29(17-25)33-18-30(41)37-28)36-32-27-9-5-8-26(31(27)34-21-35-32)24-7-4-6-23(16-24)20-38(2)3/h4-11,16-18,21-22H,12-15,19-20H2,1-3H3,(H,37,41)(H,34,35,36)/t22-/m0/s1
• InChIKey: AFIUAFNDJVMGRR-QFIPXVFZSA-N
• XLogP: 3.40
• TPSA: 127.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.76
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one?

The IUPAC name of 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one (CID 171725748) is 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one.

What is the SMILES notation for 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one?

The canonical SMILES for 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one is C[C@@H](CN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)cnc3c2)CC1)Nc1ncnc2c(-c3cccc(CN(C)C)c3)cccc12.

What is the InChIKey of 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one?

The InChIKey is AFIUAFNDJVMGRR-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H36N8O3S/c1-22(19-39-12-14-40(15-13-39)44(42,43)25-10-11-28-29(17-25)33-18-30(41)37-28)36-32-27-9-5-8-26(31(27)34-21-35-32)24-7-4-6-23(16-24)20-38(2)3/h4-11,16-18,21-22H,12-15,19-20H2,1-3H3,(H,37,41)(H,34,35,36)/t22-/m0/s1.

What are the key properties of 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one?

6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one has a molecular weight of 612.76 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one is sourced from PubChem (CID 171725748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171725748 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.