ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate

C21H25F2N3O6S — CID 144574256

IUPACethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(C)cc2)c(F)c1
InChIInChI=1S/C21H25F2N3O6S/c1-4-31-21(28)25(3)9-10-26(13-19(27)24-29)33(30)16-11-17(22)20(18(23)12-16)32-15-7-5-14(2)6-8-15/h5-8,11-12,29H,4,9-10,13H2,1-3H3,(H,24,27)
InChIKeyKGELLXYYDYAATM-UHFFFAOYSA-N
MW485.51 g/mol
LogP2.98
Rot. Bonds10

About ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate

ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate (PubChem CID 144574256) has the molecular formula C21H25F2N3O6S and a molecular weight of 485.51 g/mol. Its IUPAC name is ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate
PubChem CID144574256
Molecular FormulaC21H25F2N3O6S
Molecular Weight485.51 g/mol
Exact Mass485.14
IUPAC Nameethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(C)cc2)c(F)c1
InChIInChI=1S/C21H25F2N3O6S/c1-4-31-21(28)25(3)9-10-26(13-19(27)24-29)33(30)16-11-17(22)20(18(23)12-16)32-15-7-5-14(2)6-8-15/h5-8,11-12,29H,4,9-10,13H2,1-3H3,(H,24,27)
InChIKeyKGELLXYYDYAATM-UHFFFAOYSA-N
XLogP2.98
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate (CID 144574256) is ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate is CCOC(=O)N(C)CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(C)cc2)c(F)c1.
What is the InChIKey of ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is KGELLXYYDYAATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O6S/c1-4-31-21(28)25(3)9-10-26(13-19(27)24-29)33(30)16-11-17(22)20(18(23)12-16)32-15-7-5-14(2)6-8-15/h5-8,11-12,29H,4,9-10,13H2,1-3H3,(H,24,27).
What are the key properties of ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate?
ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 485.51 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 144574256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).