2-methoxyethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate

C21H24ClF2N3O6S — CID 142842466

IUPAC2-methoxyethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate
SMILESCOCCOC(=O)N(C)CCN(CC(=O)NO)Sc1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C21H24ClF2N3O6S/c1-26(21(29)32-10-9-31-2)7-8-27(13-19(28)25-30)34-16-11-17(23)20(18(24)12-16)33-15-5-3-14(22)4-6-15/h3-6,11-12,30H,7-10,13H2,1-2H3,(H,25,28)
InChIKeyPXGAJKWKMZDFBI-UHFFFAOYSA-N
MW519.95 g/mol
LogP3.94
Rot. Bonds12

About 2-methoxyethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate

2-methoxyethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate (PubChem CID 142842466) has the molecular formula C21H24ClF2N3O6S and a molecular weight of 519.95 g/mol. Its IUPAC name is 2-methoxyethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate
PubChem CID142842466
Molecular FormulaC21H24ClF2N3O6S
Molecular Weight519.95 g/mol
Exact Mass519.10
IUPAC Name2-methoxyethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate
SMILESCOCCOC(=O)N(C)CCN(CC(=O)NO)Sc1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C21H24ClF2N3O6S/c1-26(21(29)32-10-9-31-2)7-8-27(13-19(28)25-30)34-16-11-17(23)20(18(24)12-16)33-15-5-3-14(22)4-6-15/h3-6,11-12,30H,7-10,13H2,1-2H3,(H,25,28)
InChIKeyPXGAJKWKMZDFBI-UHFFFAOYSA-N
XLogP3.94
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.95
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of 2-methoxyethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate (CID 142842466) is 2-methoxyethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for 2-methoxyethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for 2-methoxyethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate is COCCOC(=O)N(C)CCN(CC(=O)NO)Sc1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 2-methoxyethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is PXGAJKWKMZDFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2N3O6S/c1-26(21(29)32-10-9-31-2)7-8-27(13-19(28)25-30)34-16-11-17(23)20(18(24)12-16)33-15-5-3-14(22)4-6-15/h3-6,11-12,30H,7-10,13H2,1-2H3,(H,25,28).
What are the key properties of 2-methoxyethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate?
2-methoxyethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 519.95 g/mol, XLogP of 3.94, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 142842466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).