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

C31H45F2N5O10S — CID 70872192

IUPAC(E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCOCCOCCOCCN)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C31H45F2N5O10S/c1-23(30(39)38-31(35)36)20-24-21-27(32)29(28(33)22-24)48-25-2-4-26(5-3-25)49(40,41)37-7-9-43-11-13-45-15-17-47-19-18-46-16-14-44-12-10-42-8-6-34/h2-5,20-22,37H,6-19,34H2,1H3,(H4,35,36,38,39)/b23-20+
InChIKeyVQSATWNLRLVRSM-BSYVCWPDSA-N
MW717.79 g/mol
LogP1.30
Rot. Bonds26

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

(E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (PubChem CID 70872192) has the molecular formula C31H45F2N5O10S and a molecular weight of 717.79 g/mol. Its IUPAC name is (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
PubChem CID70872192
Molecular FormulaC31H45F2N5O10S
Molecular Weight717.79 g/mol
Exact Mass717.29
IUPAC Name(E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCOCCOCCOCCN)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C31H45F2N5O10S/c1-23(30(39)38-31(35)36)20-24-21-27(32)29(28(33)22-24)48-25-2-4-26(5-3-25)49(40,41)37-7-9-43-11-13-45-15-17-47-19-18-46-16-14-44-12-10-42-8-6-34/h2-5,20-22,37H,6-19,34H2,1H3,(H4,35,36,38,39)/b23-20+
InChIKeyVQSATWNLRLVRSM-BSYVCWPDSA-N
XLogP1.30
TPSA218.27 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.79
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (CID 70872192) is (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCOCCOCCOCCN)cc2)c(F)c1)C(=O)N=C(N)N.
What is the InChIKey of (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The InChIKey is VQSATWNLRLVRSM-BSYVCWPDSA-N. The full InChI is InChI=1S/C31H45F2N5O10S/c1-23(30(39)38-31(35)36)20-24-21-27(32)29(28(33)22-24)48-25-2-4-26(5-3-25)49(40,41)37-7-9-43-11-13-45-15-17-47-19-18-46-16-14-44-12-10-42-8-6-34/h2-5,20-22,37H,6-19,34H2,1H3,(H4,35,36,38,39)/b23-20+.
What are the key properties of (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
(E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide has a molecular weight of 717.79 g/mol, XLogP of 1.30, 26 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is sourced from PubChem (CID 70872192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).