1-[2,5-difluoro-4-[(E)-3-methoxyprop-1-enyl]phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

C22H24F2N2O7S2 — CID 44543578

About 1-[2,5-difluoro-4-[(E)-3-methoxyprop-1-enyl]phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

1-[2,5-difluoro-4-[(E)-3-methoxyprop-1-enyl]phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine (PubChem CID 44543578) has the molecular formula C22H24F2N2O7S2 and a molecular weight of 530.57 g/mol. Its IUPAC name is 1-[2,5-difluoro-4-[(E)-3-methoxyprop-1-enyl]phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine.

Molecular Properties

• Compound Name: 1-[2,5-difluoro-4-[(E)-3-methoxyprop-1-enyl]phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
• PubChem CID: 44543578
• Molecular Formula: C22H24F2N2O7S2
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.10
• IUPAC Name: 1-[2,5-difluoro-4-[(E)-3-methoxyprop-1-enyl]phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
• SMILES: COC/C=C/c1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1F
• InChI: InChI=1S/C22H24F2N2O7S2/c1-31-10-2-3-16-13-19(24)22(15-18(16)23)35(29,30)26-8-6-25(7-9-26)34(27,28)17-4-5-20-21(14-17)33-12-11-32-20/h2-5,13-15H,6-12H2,1H3/b3-2+
• InChIKey: NEIJWMCOZUKSBH-NSCUHMNNSA-N
• XLogP: 2.09
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-difluoro-4-[(E)-3-methoxyprop-1-enyl]phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?

The IUPAC name of 1-[2,5-difluoro-4-[(E)-3-methoxyprop-1-enyl]phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine (CID 44543578) is 1-[2,5-difluoro-4-[(E)-3-methoxyprop-1-enyl]phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine.

What is the SMILES notation for 1-[2,5-difluoro-4-[(E)-3-methoxyprop-1-enyl]phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?

The canonical SMILES for 1-[2,5-difluoro-4-[(E)-3-methoxyprop-1-enyl]phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine is COC/C=C/c1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1F.

What is the InChIKey of 1-[2,5-difluoro-4-[(E)-3-methoxyprop-1-enyl]phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?

The InChIKey is NEIJWMCOZUKSBH-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H24F2N2O7S2/c1-31-10-2-3-16-13-19(24)22(15-18(16)23)35(29,30)26-8-6-25(7-9-26)34(27,28)17-4-5-20-21(14-17)33-12-11-32-20/h2-5,13-15H,6-12H2,1H3/b3-2+.

What are the key properties of 1-[2,5-difluoro-4-[(E)-3-methoxyprop-1-enyl]phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?

1-[2,5-difluoro-4-[(E)-3-methoxyprop-1-enyl]phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine has a molecular weight of 530.57 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-difluoro-4-[(E)-3-methoxyprop-1-enyl]phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine is sourced from PubChem (CID 44543578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).