2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C17H16F3N3O5S — CID 100598699

IUPAC2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCc1cccc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16F3N3O5S/c1-29(27,28)22(14-6-3-7-15(9-14)23(25)26)11-16(24)21-10-12-4-2-5-13(8-12)17(18,19)20/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeyZMVGQSLNAYBPJT-UHFFFAOYSA-N
MW431.39 g/mol
LogP2.70
Rot. Bonds7

About 2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 100598699) has the molecular formula C17H16F3N3O5S and a molecular weight of 431.39 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID100598699
Molecular FormulaC17H16F3N3O5S
Molecular Weight431.39 g/mol
Exact Mass431.08
IUPAC Name2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCc1cccc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16F3N3O5S/c1-29(27,28)22(14-6-3-7-15(9-14)23(25)26)11-16(24)21-10-12-4-2-5-13(8-12)17(18,19)20/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeyZMVGQSLNAYBPJT-UHFFFAOYSA-N
XLogP2.70
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 52.70
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-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 100598699) is 2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is CS(=O)(=O)N(CC(=O)NCc1cccc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is ZMVGQSLNAYBPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O5S/c1-29(27,28)22(14-6-3-7-15(9-14)23(25)26)11-16(24)21-10-12-4-2-5-13(8-12)17(18,19)20/h2-9H,10-11H2,1H3,(H,21,24).
What are the key properties of 2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 431.39 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 100598699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).