2-[2-nitro-4-[(S)-trifluoromethylsulfinyl]phenoxy]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide

C16H10F6N2O5S2 — CID 40739649

IUPAC2-[2-nitro-4-[(S)-trifluoromethylsulfinyl]phenoxy]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
SMILESO=C(COc1ccc([S@](=O)C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C16H10F6N2O5S2/c17-15(18,19)30-10-3-1-2-9(6-10)23-14(25)8-29-13-5-4-11(7-12(13)24(26)27)31(28)16(20,21)22/h1-7H,8H2,(H,23,25)/t31-/m0/s1
InChIKeyPQXFBJUEVAOFII-HKBQPEDESA-N
MW488.39 g/mol
LogP4.85
Rot. Bonds7

About 2-[2-nitro-4-[(S)-trifluoromethylsulfinyl]phenoxy]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide

2-[2-nitro-4-[(S)-trifluoromethylsulfinyl]phenoxy]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide (PubChem CID 40739649) has the molecular formula C16H10F6N2O5S2 and a molecular weight of 488.39 g/mol. Its IUPAC name is 2-[2-nitro-4-[(S)-trifluoromethylsulfinyl]phenoxy]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-nitro-4-[(S)-trifluoromethylsulfinyl]phenoxy]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
PubChem CID40739649
Molecular FormulaC16H10F6N2O5S2
Molecular Weight488.39 g/mol
Exact Mass487.99
IUPAC Name2-[2-nitro-4-[(S)-trifluoromethylsulfinyl]phenoxy]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
SMILESO=C(COc1ccc([S@](=O)C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C16H10F6N2O5S2/c17-15(18,19)30-10-3-1-2-9(6-10)23-14(25)8-29-13-5-4-11(7-12(13)24(26)27)31(28)16(20,21)22/h1-7H,8H2,(H,23,25)/t31-/m0/s1
InChIKeyPQXFBJUEVAOFII-HKBQPEDESA-N
XLogP4.85
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methylsulfanylphenyl)-2-(2-nitrophenoxy)acetamide
CID 7900288
2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 21206312
2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 2916085
N-(3-chlorophenyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 7473683
N-(3-iodophenyl)-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55528382
2-(4-chloro-2-nitrophenoxy)-N-(3-cyanophenyl)acetamide
CID 7991024
N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 5172072
3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167854
2-(4-chloro-2-nitrophenoxy)-N-(4-chlorophenyl)acetamide
CID 7991150
2-cyano-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 168524340
N-(3-methylsulfanylphenyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8893390
N-(3,5-difluorophenyl)-2-(2-nitrophenoxy)acetamide
CID 41161775

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-[(S)-trifluoromethylsulfinyl]phenoxy]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[2-nitro-4-[(S)-trifluoromethylsulfinyl]phenoxy]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide (CID 40739649) is 2-[2-nitro-4-[(S)-trifluoromethylsulfinyl]phenoxy]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-nitro-4-[(S)-trifluoromethylsulfinyl]phenoxy]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[2-nitro-4-[(S)-trifluoromethylsulfinyl]phenoxy]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide is O=C(COc1ccc([S@](=O)C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 2-[2-nitro-4-[(S)-trifluoromethylsulfinyl]phenoxy]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is PQXFBJUEVAOFII-HKBQPEDESA-N. The full InChI is InChI=1S/C16H10F6N2O5S2/c17-15(18,19)30-10-3-1-2-9(6-10)23-14(25)8-29-13-5-4-11(7-12(13)24(26)27)31(28)16(20,21)22/h1-7H,8H2,(H,23,25)/t31-/m0/s1.
What are the key properties of 2-[2-nitro-4-[(S)-trifluoromethylsulfinyl]phenoxy]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide?
2-[2-nitro-4-[(S)-trifluoromethylsulfinyl]phenoxy]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 488.39 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-[(S)-trifluoromethylsulfinyl]phenoxy]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 40739649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).