4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline

C14H15F2N3O5S — CID 133312071

IUPAC4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline
SMILESCc1noc(C)c1C(C)Nc1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15F2N3O5S/c1-7(13-8(2)18-24-9(13)3)17-11-5-4-10(6-12(11)19(20)21)25(22,23)14(15)16/h4-7,14,17H,1-3H3
InChIKeySOXXPNGZTKXJJC-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.37
Rot. Bonds6

About 4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline

4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline (PubChem CID 133312071) has the molecular formula C14H15F2N3O5S and a molecular weight of 375.35 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline
PubChem CID133312071
Molecular FormulaC14H15F2N3O5S
Molecular Weight375.35 g/mol
Exact Mass375.07
IUPAC Name4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline
SMILESCc1noc(C)c1C(C)Nc1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15F2N3O5S/c1-7(13-8(2)18-24-9(13)3)17-11-5-4-10(6-12(11)19(20)21)25(22,23)14(15)16/h4-7,14,17H,1-3H3
InChIKeySOXXPNGZTKXJJC-UHFFFAOYSA-N
XLogP3.37
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline
CID 133312059
4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311900
N-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133417893
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline
CID 102605183
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine
CID 78961431
2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline
CID 106891621
4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline
CID 99815917
4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline
CID 133297569
2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133363960
(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluoro-2-nitrophenyl)butanamide
CID 95977922
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133297899
3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide
CID 133297222

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline (CID 133312071) is 4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline is Cc1noc(C)c1C(C)Nc1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline?
The InChIKey is SOXXPNGZTKXJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O5S/c1-7(13-8(2)18-24-9(13)3)17-11-5-4-10(6-12(11)19(20)21)25(22,23)14(15)16/h4-7,14,17H,1-3H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline?
4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline has a molecular weight of 375.35 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 133312071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).