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

C20H21F2N5O4S — CID 163951383

IUPAC(E)-N-(diaminomethylidene)-3-[4-[4-(ethylcarbamoylsulfinamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide
SMILESCCNC(=O)NS(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1
InChIInChI=1S/C20H21F2N5O4S/c1-3-25-20(29)27-32(30)14-6-4-13(5-7-14)31-17-15(21)9-12(10-16(17)22)8-11(2)18(28)26-19(23)24/h4-10H,3H2,1-2H3,(H2,25,27,29)(H4,23,24,26,28)/b11-8+
InChIKeyRZPSKJHYTYAUMM-DHZHZOJOSA-N
MW465.48 g/mol
LogP2.30
Rot. Bonds7

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

(E)-N-(diaminomethylidene)-3-[4-[4-(ethylcarbamoylsulfinamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide (PubChem CID 163951383) has the molecular formula C20H21F2N5O4S and a molecular weight of 465.48 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-[4-[4-(ethylcarbamoylsulfinamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-3-[4-[4-(ethylcarbamoylsulfinamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide
PubChem CID163951383
Molecular FormulaC20H21F2N5O4S
Molecular Weight465.48 g/mol
Exact Mass465.13
IUPAC Name(E)-N-(diaminomethylidene)-3-[4-[4-(ethylcarbamoylsulfinamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide
SMILESCCNC(=O)NS(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1
InChIInChI=1S/C20H21F2N5O4S/c1-3-25-20(29)27-32(30)14-6-4-13(5-7-14)31-17-15(21)9-12(10-16(17)22)8-11(2)18(28)26-19(23)24/h4-10H,3H2,1-2H3,(H2,25,27,29)(H4,23,24,26,28)/b11-8+
InChIKeyRZPSKJHYTYAUMM-DHZHZOJOSA-N
XLogP2.30
TPSA148.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(ethylcarbamoylsulfinamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-3-[4-[4-(ethylcarbamoylsulfinamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide (CID 163951383) is (E)-N-(diaminomethylidene)-3-[4-[4-(ethylcarbamoylsulfinamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-3-[4-[4-(ethylcarbamoylsulfinamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-3-[4-[4-(ethylcarbamoylsulfinamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide is CCNC(=O)NS(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1.
What is the InChIKey of (E)-N-(diaminomethylidene)-3-[4-[4-(ethylcarbamoylsulfinamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide?
The InChIKey is RZPSKJHYTYAUMM-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H21F2N5O4S/c1-3-25-20(29)27-32(30)14-6-4-13(5-7-14)31-17-15(21)9-12(10-16(17)22)8-11(2)18(28)26-19(23)24/h4-10H,3H2,1-2H3,(H2,25,27,29)(H4,23,24,26,28)/b11-8+.
What are the key properties of (E)-N-(diaminomethylidene)-3-[4-[4-(ethylcarbamoylsulfinamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide?
(E)-N-(diaminomethylidene)-3-[4-[4-(ethylcarbamoylsulfinamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide has a molecular weight of 465.48 g/mol, XLogP of 2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diaminomethylidene)-3-[4-[4-(ethylcarbamoylsulfinamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 163951383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).