N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]methanesulfonamide

C16H15F3N4O4S — CID 126506865

IUPACN-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C16H15F3N4O4S/c1-28(26,27)23(13-5-3-2-4-6-13)10-12-8-7-11(9-20-12)14(24)21-22-15(25)16(17,18)19/h2-9H,10H2,1H3,(H,21,24)(H,22,25)
InChIKeyIFJKPEWINPBCEJ-UHFFFAOYSA-N
MW416.38 g/mol
LogP1.37
Rot. Bonds5

About N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]methanesulfonamide

N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]methanesulfonamide (PubChem CID 126506865) has the molecular formula C16H15F3N4O4S and a molecular weight of 416.38 g/mol. Its IUPAC name is N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]methanesulfonamide
PubChem CID126506865
Molecular FormulaC16H15F3N4O4S
Molecular Weight416.38 g/mol
Exact Mass416.08
IUPAC NameN-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C16H15F3N4O4S/c1-28(26,27)23(13-5-3-2-4-6-13)10-12-8-7-11(9-20-12)14(24)21-22-15(25)16(17,18)19/h2-9H,10H2,1H3,(H,21,24)(H,22,25)
InChIKeyIFJKPEWINPBCEJ-UHFFFAOYSA-N
XLogP1.37
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]methanesulfonamide?
The IUPAC name of N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]methanesulfonamide (CID 126506865) is N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]methanesulfonamide.
What is the SMILES notation for N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]methanesulfonamide?
The canonical SMILES for N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]methanesulfonamide is CS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)cn1)c1ccccc1.
What is the InChIKey of N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]methanesulfonamide?
The InChIKey is IFJKPEWINPBCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O4S/c1-28(26,27)23(13-5-3-2-4-6-13)10-12-8-7-11(9-20-12)14(24)21-22-15(25)16(17,18)19/h2-9H,10H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]methanesulfonamide?
N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]methanesulfonamide has a molecular weight of 416.38 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[[5-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]methanesulfonamide is sourced from PubChem (CID 126506865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).