2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpropanamide

C18H14F6N2O5S — CID 155528184

IUPAC2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESCC(CS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C18H14F6N2O5S/c1-10(9-32(30,31)13-5-2-11(3-6-13)17(19,20)21)16(27)25-12-4-7-15(26(28)29)14(8-12)18(22,23)24/h2-8,10H,9H2,1H3,(H,25,27)
InChIKeyQRBKQXWSQAOOLP-UHFFFAOYSA-N
MW484.37 g/mol
LogP4.68
Rot. Bonds6

About 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpropanamide

2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpropanamide (PubChem CID 155528184) has the molecular formula C18H14F6N2O5S and a molecular weight of 484.37 g/mol. Its IUPAC name is 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpropanamide.

Molecular Properties

Compound Name2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
PubChem CID155528184
Molecular FormulaC18H14F6N2O5S
Molecular Weight484.37 g/mol
Exact Mass484.05
IUPAC Name2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESCC(CS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C18H14F6N2O5S/c1-10(9-32(30,31)13-5-2-11(3-6-13)17(19,20)21)16(27)25-12-4-7-15(26(28)29)14(8-12)18(22,23)24/h2-8,10H,9H2,1H3,(H,25,27)
InChIKeyQRBKQXWSQAOOLP-UHFFFAOYSA-N
XLogP4.68
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 54.68
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
The IUPAC name of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpropanamide (CID 155528184) is 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpropanamide.
What is the SMILES notation for 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
The canonical SMILES for 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpropanamide is CC(CS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
The InChIKey is QRBKQXWSQAOOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N2O5S/c1-10(9-32(30,31)13-5-2-11(3-6-13)17(19,20)21)16(27)25-12-4-7-15(26(28)29)14(8-12)18(22,23)24/h2-8,10H,9H2,1H3,(H,25,27).
What are the key properties of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpropanamide has a molecular weight of 484.37 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpropanamide is sourced from PubChem (CID 155528184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).