2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline

C17H13F3N4O5S — CID 133363960

IUPAC2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1noc(-c2ccccc2)n1
InChIInChI=1S/C17H13F3N4O5S/c1-10(15-22-16(29-23-15)11-5-3-2-4-6-11)21-13-8-7-12(9-14(13)24(25)26)30(27,28)17(18,19)20/h2-10,21H,1H3
InChIKeyUBXUNZSLRPWSLO-UHFFFAOYSA-N
MW442.38 g/mol
LogP4.11
Rot. Bonds6

About 2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline

2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline (PubChem CID 133363960) has the molecular formula C17H13F3N4O5S and a molecular weight of 442.38 g/mol. Its IUPAC name is 2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
PubChem CID133363960
Molecular FormulaC17H13F3N4O5S
Molecular Weight442.38 g/mol
Exact Mass442.06
IUPAC Name2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1noc(-c2ccccc2)n1
InChIInChI=1S/C17H13F3N4O5S/c1-10(15-22-16(29-23-15)11-5-3-2-4-6-11)21-13-8-7-12(9-14(13)24(25)26)30(27,28)17(18,19)20/h2-10,21H,1H3
InChIKeyUBXUNZSLRPWSLO-UHFFFAOYSA-N
XLogP4.11
TPSA128.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
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

2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133365419
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133355632
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline
CID 99815917
2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133374598
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133449244
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
4-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2,1,3-benzothiadiazole-6-carboxamide
CID 166203005
(2R)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol
CID 99794892
(2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol
CID 99794891
4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline
CID 133312071
4-methyl-3-nitro-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 51133747

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline (CID 133363960) is 2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline is CC(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1noc(-c2ccccc2)n1.
What is the InChIKey of 2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is UBXUNZSLRPWSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O5S/c1-10(15-22-16(29-23-15)11-5-3-2-4-6-11)21-13-8-7-12(9-14(13)24(25)26)30(27,28)17(18,19)20/h2-10,21H,1H3.
What are the key properties of 2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline?
2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 442.38 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 133363960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).