2-methoxyethyl N-[2-[(3,5-difluoro-4-phenoxyphenyl)sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate

C23H29F2N3O8S — CID 123152540

IUPAC2-methoxyethyl N-[2-[(3,5-difluoro-4-phenoxyphenyl)sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN(CC(=O)NO)S(=O)(=O)c1cc(F)c(Oc2ccccc2)c(F)c1)C(=O)OCCOC
InChIInChI=1S/C23H29F2N3O8S/c1-3-9-27(23(30)35-13-12-34-2)10-11-28(16-21(29)26-31)37(32,33)18-14-19(24)22(20(25)15-18)36-17-7-5-4-6-8-17/h4-8,14-15,31H,3,9-13,16H2,1-2H3,(H,26,29)
InChIKeyJFFDCTPZAIWSBR-UHFFFAOYSA-N
MW545.56 g/mol
LogP2.75
Rot. Bonds14

About 2-methoxyethyl N-[2-[(3,5-difluoro-4-phenoxyphenyl)sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate

2-methoxyethyl N-[2-[(3,5-difluoro-4-phenoxyphenyl)sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate (PubChem CID 123152540) has the molecular formula C23H29F2N3O8S and a molecular weight of 545.56 g/mol. Its IUPAC name is 2-methoxyethyl N-[2-[(3,5-difluoro-4-phenoxyphenyl)sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[2-[(3,5-difluoro-4-phenoxyphenyl)sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate
PubChem CID123152540
Molecular FormulaC23H29F2N3O8S
Molecular Weight545.56 g/mol
Exact Mass545.16
IUPAC Name2-methoxyethyl N-[2-[(3,5-difluoro-4-phenoxyphenyl)sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN(CC(=O)NO)S(=O)(=O)c1cc(F)c(Oc2ccccc2)c(F)c1)C(=O)OCCOC
InChIInChI=1S/C23H29F2N3O8S/c1-3-9-27(23(30)35-13-12-34-2)10-11-28(16-21(29)26-31)37(32,33)18-14-19(24)22(20(25)15-18)36-17-7-5-4-6-8-17/h4-8,14-15,31H,3,9-13,16H2,1-2H3,(H,26,29)
InChIKeyJFFDCTPZAIWSBR-UHFFFAOYSA-N
XLogP2.75
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 52.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[2-[(3,5-difluoro-4-phenoxyphenyl)sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate?
The IUPAC name of 2-methoxyethyl N-[2-[(3,5-difluoro-4-phenoxyphenyl)sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate (CID 123152540) is 2-methoxyethyl N-[2-[(3,5-difluoro-4-phenoxyphenyl)sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for 2-methoxyethyl N-[2-[(3,5-difluoro-4-phenoxyphenyl)sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for 2-methoxyethyl N-[2-[(3,5-difluoro-4-phenoxyphenyl)sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate is CCCN(CCN(CC(=O)NO)S(=O)(=O)c1cc(F)c(Oc2ccccc2)c(F)c1)C(=O)OCCOC.
What is the InChIKey of 2-methoxyethyl N-[2-[(3,5-difluoro-4-phenoxyphenyl)sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate?
The InChIKey is JFFDCTPZAIWSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O8S/c1-3-9-27(23(30)35-13-12-34-2)10-11-28(16-21(29)26-31)37(32,33)18-14-19(24)22(20(25)15-18)36-17-7-5-4-6-8-17/h4-8,14-15,31H,3,9-13,16H2,1-2H3,(H,26,29).
What are the key properties of 2-methoxyethyl N-[2-[(3,5-difluoro-4-phenoxyphenyl)sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate?
2-methoxyethyl N-[2-[(3,5-difluoro-4-phenoxyphenyl)sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate has a molecular weight of 545.56 g/mol, XLogP of 2.75, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[2-[(3,5-difluoro-4-phenoxyphenyl)sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 123152540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).