(E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylcarbamoylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide

C22H26F2N6O5S — CID 67460154

IUPAC(E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylcarbamoylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NC(=O)NCCN(C)C)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C22H26F2N6O5S/c1-13(20(31)28-21(25)26)10-14-11-17(23)19(18(24)12-14)35-15-4-6-16(7-5-15)36(33,34)29-22(32)27-8-9-30(2)3/h4-7,10-12H,8-9H2,1-3H3,(H2,27,29,32)(H4,25,26,28,31)/b13-10+
InChIKeyFYBGSXZVVUZEIB-JLHYYAGUSA-N
MW524.55 g/mol
LogP1.51
Rot. Bonds9

About (E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylcarbamoylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide

(E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylcarbamoylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide (PubChem CID 67460154) has the molecular formula C22H26F2N6O5S and a molecular weight of 524.55 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylcarbamoylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylcarbamoylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide
PubChem CID67460154
Molecular FormulaC22H26F2N6O5S
Molecular Weight524.55 g/mol
Exact Mass524.17
IUPAC Name(E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylcarbamoylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NC(=O)NCCN(C)C)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C22H26F2N6O5S/c1-13(20(31)28-21(25)26)10-14-11-17(23)19(18(24)12-14)35-15-4-6-16(7-5-15)36(33,34)29-22(32)27-8-9-30(2)3/h4-7,10-12H,8-9H2,1-3H3,(H2,27,29,32)(H4,25,26,28,31)/b13-10+
InChIKeyFYBGSXZVVUZEIB-JLHYYAGUSA-N
XLogP1.51
TPSA169.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylcarbamoylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylcarbamoylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide (CID 67460154) is (E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylcarbamoylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylcarbamoylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylcarbamoylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide is C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NC(=O)NCCN(C)C)cc2)c(F)c1)C(=O)N=C(N)N.
What is the InChIKey of (E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylcarbamoylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide?
The InChIKey is FYBGSXZVVUZEIB-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H26F2N6O5S/c1-13(20(31)28-21(25)26)10-14-11-17(23)19(18(24)12-14)35-15-4-6-16(7-5-15)36(33,34)29-22(32)27-8-9-30(2)3/h4-7,10-12H,8-9H2,1-3H3,(H2,27,29,32)(H4,25,26,28,31)/b13-10+.
What are the key properties of (E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylcarbamoylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide?
(E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylcarbamoylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide has a molecular weight of 524.55 g/mol, XLogP of 1.51, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylcarbamoylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 67460154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).