(E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide

C23H29F2N5O6S — CID 67454355

About (E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide

(E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (PubChem CID 67454355) has the molecular formula C23H29F2N5O6S and a molecular weight of 541.58 g/mol. Its IUPAC name is (E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
• PubChem CID: 67454355
• Molecular Formula: C23H29F2N5O6S
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.18
• IUPAC Name: (E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
• SMILES: C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCN)cc2)c(F)c1)C(=O)N=C(N)N
• InChI: InChI=1S/C23H29F2N5O6S/c1-15(22(31)30-23(27)28)12-16-13-19(24)21(20(25)14-16)36-17-2-4-18(5-3-17)37(32,33)29-7-9-35-11-10-34-8-6-26/h2-5,12-14,29H,6-11,26H2,1H3,(H4,27,28,30,31)/b15-12+
• InChIKey: GZKOXHLNXHHIFA-NTCAYCPXSA-N
• XLogP: 1.23
• TPSA: 181.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?

The IUPAC name of (E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (CID 67454355) is (E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.

What is the SMILES notation for (E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?

The canonical SMILES for (E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCN)cc2)c(F)c1)C(=O)N=C(N)N.

What is the InChIKey of (E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?

The InChIKey is GZKOXHLNXHHIFA-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H29F2N5O6S/c1-15(22(31)30-23(27)28)12-16-13-19(24)21(20(25)14-16)36-17-2-4-18(5-3-17)37(32,33)29-7-9-35-11-10-34-8-6-26/h2-5,12-14,29H,6-11,26H2,1H3,(H4,27,28,30,31)/b15-12+.

What are the key properties of (E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?

(E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide has a molecular weight of 541.58 g/mol, XLogP of 1.23, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is sourced from PubChem (CID 67454355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).