(E)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methyl-N-(N'-pentylcarbamimidoyl)prop-2-enamide

C22H26F2N4O4S — CID 138593294

IUPAC(E)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methyl-N-(N'-pentylcarbamimidoyl)prop-2-enamide
SMILESCCCCC/N=C(\N)NC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(N)(=O)=O)cc2)c(F)c1
InChIInChI=1S/C22H26F2N4O4S/c1-3-4-5-10-27-22(25)28-21(29)14(2)11-15-12-18(23)20(19(24)13-15)32-16-6-8-17(9-7-16)33(26,30)31/h6-9,11-13H,3-5,10H2,1-2H3,(H2,26,30,31)(H3,25,27,28,29)/b14-11+
InChIKeyJSHCWSUIOLFYFA-SDNWHVSQSA-N
MW480.54 g/mol
LogP3.43
Rot. Bonds9

About (E)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methyl-N-(N'-pentylcarbamimidoyl)prop-2-enamide

(E)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methyl-N-(N'-pentylcarbamimidoyl)prop-2-enamide (PubChem CID 138593294) has the molecular formula C22H26F2N4O4S and a molecular weight of 480.54 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methyl-N-(N'-pentylcarbamimidoyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methyl-N-(N'-pentylcarbamimidoyl)prop-2-enamide
PubChem CID138593294
Molecular FormulaC22H26F2N4O4S
Molecular Weight480.54 g/mol
Exact Mass480.16
IUPAC Name(E)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methyl-N-(N'-pentylcarbamimidoyl)prop-2-enamide
SMILESCCCCC/N=C(\N)NC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(N)(=O)=O)cc2)c(F)c1
InChIInChI=1S/C22H26F2N4O4S/c1-3-4-5-10-27-22(25)28-21(29)14(2)11-15-12-18(23)20(19(24)13-15)32-16-6-8-17(9-7-16)33(26,30)31/h6-9,11-13H,3-5,10H2,1-2H3,(H2,26,30,31)(H3,25,27,28,29)/b14-11+
InChIKeyJSHCWSUIOLFYFA-SDNWHVSQSA-N
XLogP3.43
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

(E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide
CID 118933332
3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoic acid
CID 67455504
N-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide
CID 67455817
ethyl 3-[4-(4-chlorosulfonylphenoxy)-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 91074155
4-[4-[(E)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]benzenesulfonyl chloride
CID 118011704
(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide
CID 160657816
(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide
CID 70906024
ethyl (E)-3-[4-[4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 159588439
(E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide
CID 163648083
2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]butanedioic acid
CID 67456225
ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 167041738
ethyl (E)-3-[4-[4-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 163489749

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methyl-N-(N'-pentylcarbamimidoyl)prop-2-enamide?
The IUPAC name of (E)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methyl-N-(N'-pentylcarbamimidoyl)prop-2-enamide (CID 138593294) is (E)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methyl-N-(N'-pentylcarbamimidoyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methyl-N-(N'-pentylcarbamimidoyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methyl-N-(N'-pentylcarbamimidoyl)prop-2-enamide is CCCCC/N=C(\N)NC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(N)(=O)=O)cc2)c(F)c1.
What is the InChIKey of (E)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methyl-N-(N'-pentylcarbamimidoyl)prop-2-enamide?
The InChIKey is JSHCWSUIOLFYFA-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H26F2N4O4S/c1-3-4-5-10-27-22(25)28-21(29)14(2)11-15-12-18(23)20(19(24)13-15)32-16-6-8-17(9-7-16)33(26,30)31/h6-9,11-13H,3-5,10H2,1-2H3,(H2,26,30,31)(H3,25,27,28,29)/b14-11+.
What are the key properties of (E)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methyl-N-(N'-pentylcarbamimidoyl)prop-2-enamide?
(E)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methyl-N-(N'-pentylcarbamimidoyl)prop-2-enamide has a molecular weight of 480.54 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methyl-N-(N'-pentylcarbamimidoyl)prop-2-enamide is sourced from PubChem (CID 138593294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).