N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide

C17H16F3N3O5S — CID 21372296

IUPACN-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C17H16F3N3O5S/c1-11-6-7-14(23(25)26)9-15(11)21-16(24)10-22(29(2,27)28)13-5-3-4-12(8-13)17(18,19)20/h3-9H,10H2,1-2H3,(H,21,24)
InChIKeyXLWWNEQDBNRHAV-UHFFFAOYSA-N
MW431.39 g/mol
LogP3.33
Rot. Bonds6

About N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide

N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 21372296) has the molecular formula C17H16F3N3O5S and a molecular weight of 431.39 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID21372296
Molecular FormulaC17H16F3N3O5S
Molecular Weight431.39 g/mol
Exact Mass431.08
IUPAC NameN-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C17H16F3N3O5S/c1-11-6-7-14(23(25)26)9-15(11)21-16(24)10-22(29(2,27)28)13-5-3-4-12(8-13)17(18,19)20/h3-9H,10H2,1-2H3,(H,21,24)
InChIKeyXLWWNEQDBNRHAV-UHFFFAOYSA-N
XLogP3.33
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-ethoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 30270152
2-(4-methyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 21372663
N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132673464
N-(2,3-dimethylphenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1317874
2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 21372849
2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100598699
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1336235
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-naphthalen-1-ylacetamide
CID 30168878
2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid
CID 1265964
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-nitrophenyl)acetamide
CID 126034079
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[3-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)sulfonylanilino]acetamide
CID 4125754
N-(2-methoxy-5-methylphenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1019072

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 21372296) is N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is XLWWNEQDBNRHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O5S/c1-11-6-7-14(23(25)26)9-15(11)21-16(24)10-22(29(2,27)28)13-5-3-4-12(8-13)17(18,19)20/h3-9H,10H2,1-2H3,(H,21,24).
What are the key properties of N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 431.39 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 21372296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).