N-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2,6-difluoro-4-[(E)-2-methyl-3-oxobut-1-enyl]phenoxy]benzenesulfonamide

C29H40F2N2O10S — CID 118011410

About N-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2,6-difluoro-4-[(E)-2-methyl-3-oxobut-1-enyl]phenoxy]benzenesulfonamide

N-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2,6-difluoro-4-[(E)-2-methyl-3-oxobut-1-enyl]phenoxy]benzenesulfonamide (PubChem CID 118011410) has the molecular formula C29H40F2N2O10S and a molecular weight of 646.71 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2,6-difluoro-4-[(E)-2-methyl-3-oxobut-1-enyl]phenoxy]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2,6-difluoro-4-[(E)-2-methyl-3-oxobut-1-enyl]phenoxy]benzenesulfonamide
• PubChem CID: 118011410
• Molecular Formula: C29H40F2N2O10S
• Molecular Weight: 646.71 g/mol
• Exact Mass: 646.24
• IUPAC Name: N-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2,6-difluoro-4-[(E)-2-methyl-3-oxobut-1-enyl]phenoxy]benzenesulfonamide
• SMILES: CC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCOCCOCCON)cc2)c(F)c1
• InChI: InChI=1S/C29H40F2N2O10S/c1-22(23(2)34)19-24-20-27(30)29(28(31)21-24)43-25-3-5-26(6-4-25)44(35,36)33-7-8-37-9-10-38-11-12-39-13-14-40-15-16-41-17-18-42-32/h3-6,19-21,33H,7-18,32H2,1-2H3/b22-19+
• InChIKey: HPFJOIGPRHMLFG-ZBJSNUHESA-N
• XLogP: 3.00
• TPSA: 153.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.71
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2,6-difluoro-4-[(E)-2-methyl-3-oxobut-1-enyl]phenoxy]benzenesulfonamide?

The IUPAC name of N-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2,6-difluoro-4-[(E)-2-methyl-3-oxobut-1-enyl]phenoxy]benzenesulfonamide (CID 118011410) is N-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2,6-difluoro-4-[(E)-2-methyl-3-oxobut-1-enyl]phenoxy]benzenesulfonamide.

What is the SMILES notation for N-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2,6-difluoro-4-[(E)-2-methyl-3-oxobut-1-enyl]phenoxy]benzenesulfonamide?

The canonical SMILES for N-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2,6-difluoro-4-[(E)-2-methyl-3-oxobut-1-enyl]phenoxy]benzenesulfonamide is CC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCOCCOCCON)cc2)c(F)c1.

What is the InChIKey of N-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2,6-difluoro-4-[(E)-2-methyl-3-oxobut-1-enyl]phenoxy]benzenesulfonamide?

The InChIKey is HPFJOIGPRHMLFG-ZBJSNUHESA-N. The full InChI is InChI=1S/C29H40F2N2O10S/c1-22(23(2)34)19-24-20-27(30)29(28(31)21-24)43-25-3-5-26(6-4-25)44(35,36)33-7-8-37-9-10-38-11-12-39-13-14-40-15-16-41-17-18-42-32/h3-6,19-21,33H,7-18,32H2,1-2H3/b22-19+.

What are the key properties of N-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2,6-difluoro-4-[(E)-2-methyl-3-oxobut-1-enyl]phenoxy]benzenesulfonamide?

N-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2,6-difluoro-4-[(E)-2-methyl-3-oxobut-1-enyl]phenoxy]benzenesulfonamide has a molecular weight of 646.71 g/mol, XLogP of 3.00, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2,6-difluoro-4-[(E)-2-methyl-3-oxobut-1-enyl]phenoxy]benzenesulfonamide is sourced from PubChem (CID 118011410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).