2,2,2-trifluoro-N-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methyl]acetamide

C14H16F3N3O5S — CID 21036991

IUPAC2,2,2-trifluoro-N-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methyl]acetamide
SMILESO=C(NCC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)C(F)(F)F
InChIInChI=1S/C14H16F3N3O5S/c15-14(16,17)13(21)18-9-10-5-7-19(8-6-10)26(24,25)12-4-2-1-3-11(12)20(22)23/h1-4,10H,5-9H2,(H,18,21)
InChIKeyWQFWONIUAXYNNE-UHFFFAOYSA-N
MW395.36 g/mol
LogP1.67
Rot. Bonds5

About 2,2,2-trifluoro-N-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methyl]acetamide

2,2,2-trifluoro-N-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methyl]acetamide (PubChem CID 21036991) has the molecular formula C14H16F3N3O5S and a molecular weight of 395.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methyl]acetamide
PubChem CID21036991
Molecular FormulaC14H16F3N3O5S
Molecular Weight395.36 g/mol
Exact Mass395.08
IUPAC Name2,2,2-trifluoro-N-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methyl]acetamide
SMILESO=C(NCC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)C(F)(F)F
InChIInChI=1S/C14H16F3N3O5S/c15-14(16,17)13(21)18-9-10-5-7-19(8-6-10)26(24,25)12-4-2-1-3-11(12)20(22)23/h1-4,10H,5-9H2,(H,18,21)
InChIKeyWQFWONIUAXYNNE-UHFFFAOYSA-N
XLogP1.67
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 51.67
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 2,2,2-trifluoro-N-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methyl]acetamide (CID 21036991) is 2,2,2-trifluoro-N-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methyl]acetamide is O=C(NCC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methyl]acetamide?
The InChIKey is WQFWONIUAXYNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O5S/c15-14(16,17)13(21)18-9-10-5-7-19(8-6-10)26(24,25)12-4-2-1-3-11(12)20(22)23/h1-4,10H,5-9H2,(H,18,21).
What are the key properties of 2,2,2-trifluoro-N-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methyl]acetamide?
2,2,2-trifluoro-N-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methyl]acetamide has a molecular weight of 395.36 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 21036991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).