N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide

C19H16F2N4O7S — CID 67238143

IUPACN-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide
SMILESCC(NC(=O)c1coc(Oc2cccc([N+](=O)[O-])c2)n1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C19H16F2N4O7S/c1-10(11-6-14(20)17(15(21)7-11)24-33(2,29)30)22-18(26)16-9-31-19(23-16)32-13-5-3-4-12(8-13)25(27)28/h3-10,24H,1-2H3,(H,22,26)
InChIKeyVPLDDENRNFKFER-UHFFFAOYSA-N
MW482.42 g/mol
LogP3.52
Rot. Bonds8

About N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide

N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide (PubChem CID 67238143) has the molecular formula C19H16F2N4O7S and a molecular weight of 482.42 g/mol. Its IUPAC name is N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide
PubChem CID67238143
Molecular FormulaC19H16F2N4O7S
Molecular Weight482.42 g/mol
Exact Mass482.07
IUPAC NameN-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide
SMILESCC(NC(=O)c1coc(Oc2cccc([N+](=O)[O-])c2)n1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C19H16F2N4O7S/c1-10(11-6-14(20)17(15(21)7-11)24-33(2,29)30)22-18(26)16-9-31-19(23-16)32-13-5-3-4-12(8-13)25(27)28/h3-10,24H,1-2H3,(H,22,26)
InChIKeyVPLDDENRNFKFER-UHFFFAOYSA-N
XLogP3.52
TPSA153.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide
CID 58319260
N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(trifluoromethyl)phenoxy]-1,3-oxazole-4-carboxamide
CID 44602936
N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(1,1,1-trifluoropropan-2-yl)phenoxy]-1,3-oxazole-4-carboxamide
CID 67111314
2-[(6-chloro-2-pyridinyl)oxy]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide
CID 87273457
N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 67111279
N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-naphthalen-1-yl-1,3-oxazole-4-carboxamide
CID 67237818
N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide
CID 67239219
2-(2-butoxyphenyl)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide
CID 70924562
N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenoxy]-1,3-oxazole-4-carboxamide
CID 58319177
2-[3,5-bis(trifluoromethyl)phenoxy]-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 90863373
N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 58319204
2-(3-bromo-5-cyclopropylphenyl)-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-1,3-oxazole-4-carboxamide
CID 67238408

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide (CID 67238143) is N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide is CC(NC(=O)c1coc(Oc2cccc([N+](=O)[O-])c2)n1)c1cc(F)c(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide?
The InChIKey is VPLDDENRNFKFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O7S/c1-10(11-6-14(20)17(15(21)7-11)24-33(2,29)30)22-18(26)16-9-31-19(23-16)32-13-5-3-4-12(8-13)25(27)28/h3-10,24H,1-2H3,(H,22,26).
What are the key properties of N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide?
N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide has a molecular weight of 482.42 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-nitrophenoxy)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 67238143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).