N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide

C22H25F2N3O7S — CID 16807571

IUPACN'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cc(F)ccc2F)cc1OC
InChIInChI=1S/C22H25F2N3O7S/c1-32-17-6-3-14(11-18(17)33-2)7-8-25-21(28)22(29)26-13-20-27(9-10-34-20)35(30,31)19-12-15(23)4-5-16(19)24/h3-6,11-12,20H,7-10,13H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyKLLJTBDBZWDHKN-UHFFFAOYSA-N
MW513.52 g/mol
LogP0.80
Rot. Bonds9

About N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide

N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (PubChem CID 16807571) has the molecular formula C22H25F2N3O7S and a molecular weight of 513.52 g/mol. Its IUPAC name is N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
PubChem CID16807571
Molecular FormulaC22H25F2N3O7S
Molecular Weight513.52 g/mol
Exact Mass513.14
IUPAC NameN'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cc(F)ccc2F)cc1OC
InChIInChI=1S/C22H25F2N3O7S/c1-32-17-6-3-14(11-18(17)33-2)7-8-25-21(28)22(29)26-13-20-27(9-10-34-20)35(30,31)19-12-15(23)4-5-16(19)24/h3-6,11-12,20H,7-10,13H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyKLLJTBDBZWDHKN-UHFFFAOYSA-N
XLogP0.80
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?
The IUPAC name of N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (CID 16807571) is N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.
What is the SMILES notation for N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?
The canonical SMILES for N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cc(F)ccc2F)cc1OC.
What is the InChIKey of N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?
The InChIKey is KLLJTBDBZWDHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O7S/c1-32-17-6-3-14(11-18(17)33-2)7-8-25-21(28)22(29)26-13-20-27(9-10-34-20)35(30,31)19-12-15(23)4-5-16(19)24/h3-6,11-12,20H,7-10,13H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?
N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide has a molecular weight of 513.52 g/mol, XLogP of 0.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is sourced from PubChem (CID 16807571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).