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

C21H25F2N5O4S — CID 21343995

IUPAC(E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCN(C)C)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C21H25F2N5O4S/c1-13(20(29)27-21(24)25)10-14-11-17(22)19(18(23)12-14)32-15-4-6-16(7-5-15)33(30,31)26-8-9-28(2)3/h4-7,10-12,26H,8-9H2,1-3H3,(H4,24,25,27,29)/b13-10+
InChIKeyKDWJSOFECLQUFW-JLHYYAGUSA-N
MW481.53 g/mol
LogP1.80
Rot. Bonds9

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

(E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide (PubChem CID 21343995) has the molecular formula C21H25F2N5O4S and a molecular weight of 481.53 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide
PubChem CID21343995
Molecular FormulaC21H25F2N5O4S
Molecular Weight481.53 g/mol
Exact Mass481.16
IUPAC Name(E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCN(C)C)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C21H25F2N5O4S/c1-13(20(29)27-21(24)25)10-14-11-17(22)19(18(23)12-14)32-15-4-6-16(7-5-15)33(30,31)26-8-9-28(2)3/h4-7,10-12,26H,8-9H2,1-3H3,(H4,24,25,27,29)/b13-10+
InChIKeyKDWJSOFECLQUFW-JLHYYAGUSA-N
XLogP1.80
TPSA140.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze (E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-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)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide (CID 21343995) is (E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide is C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=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)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide?
The InChIKey is KDWJSOFECLQUFW-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H25F2N5O4S/c1-13(20(29)27-21(24)25)10-14-11-17(22)19(18(23)12-14)32-15-4-6-16(7-5-15)33(30,31)26-8-9-28(2)3/h4-7,10-12,26H,8-9H2,1-3H3,(H4,24,25,27,29)/b13-10+.
What are the key properties of (E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide?
(E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide has a molecular weight of 481.53 g/mol, XLogP of 1.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diaminomethylidene)-3-[4-[4-[2-(dimethylamino)ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 21343995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).