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

C25H33F2N5O7S — CID 67453777

IUPAC(E)-3-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCN)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C25H33F2N5O7S/c1-17(24(33)32-25(29)30)14-18-15-21(26)23(22(27)16-18)39-19-2-4-20(5-3-19)40(34,35)31-7-9-37-11-13-38-12-10-36-8-6-28/h2-5,14-16,31H,6-13,28H2,1H3,(H4,29,30,32,33)/b17-14+
InChIKeyPHPJDFTXBBRTHD-SAPNQHFASA-N
MW585.63 g/mol
LogP1.25
Rot. Bonds17

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

(E)-3-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (PubChem CID 67453777) has the molecular formula C25H33F2N5O7S and a molecular weight of 585.63 g/mol. Its IUPAC name is (E)-3-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
PubChem CID67453777
Molecular FormulaC25H33F2N5O7S
Molecular Weight585.63 g/mol
Exact Mass585.21
IUPAC Name(E)-3-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCN)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C25H33F2N5O7S/c1-17(24(33)32-25(29)30)14-18-15-21(26)23(22(27)16-18)39-19-2-4-20(5-3-19)40(34,35)31-7-9-37-11-13-38-12-10-36-8-6-28/h2-5,14-16,31H,6-13,28H2,1H3,(H4,29,30,32,33)/b17-14+
InChIKeyPHPJDFTXBBRTHD-SAPNQHFASA-N
XLogP1.25
TPSA190.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.63
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (CID 67453777) is (E)-3-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]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-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCN)cc2)c(F)c1)C(=O)N=C(N)N.
What is the InChIKey of (E)-3-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The InChIKey is PHPJDFTXBBRTHD-SAPNQHFASA-N. The full InChI is InChI=1S/C25H33F2N5O7S/c1-17(24(33)32-25(29)30)14-18-15-21(26)23(22(27)16-18)39-19-2-4-20(5-3-19)40(34,35)31-7-9-37-11-13-38-12-10-36-8-6-28/h2-5,14-16,31H,6-13,28H2,1H3,(H4,29,30,32,33)/b17-14+.
What are the key properties of (E)-3-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
(E)-3-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide has a molecular weight of 585.63 g/mol, XLogP of 1.25, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is sourced from PubChem (CID 67453777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).