N-[[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide

C16H14F4N4O4S — CID 126508041

IUPACN-[[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)c(F)c1)c1cccnc1
InChIInChI=1S/C16H14F4N4O4S/c1-29(27,28)24(11-3-2-6-21-8-11)9-10-4-5-12(13(17)7-10)14(25)22-23-15(26)16(18,19)20/h2-8H,9H2,1H3,(H,22,25)(H,23,26)
InChIKeyILXOPILOBWAFJA-UHFFFAOYSA-N
MW434.37 g/mol
LogP1.51
Rot. Bonds5

About N-[[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide

N-[[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide (PubChem CID 126508041) has the molecular formula C16H14F4N4O4S and a molecular weight of 434.37 g/mol. Its IUPAC name is N-[[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide
PubChem CID126508041
Molecular FormulaC16H14F4N4O4S
Molecular Weight434.37 g/mol
Exact Mass434.07
IUPAC NameN-[[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)c(F)c1)c1cccnc1
InChIInChI=1S/C16H14F4N4O4S/c1-29(27,28)24(11-3-2-6-21-8-11)9-10-4-5-12(13(17)7-10)14(25)22-23-15(26)16(18,19)20/h2-8H,9H2,1H3,(H,22,25)(H,23,26)
InChIKeyILXOPILOBWAFJA-UHFFFAOYSA-N
XLogP1.51
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 51.51
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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Related Compounds

2-fluoro-4-[(N-(methyl-methylidene-oxo-λ6-sulfanyl)anilino)methyl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide
CID 145238909
N-[[3-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[2-fluoro-4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide
CID 160830735
N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide
CID 126507841
4-[(N-methylsulfonylanilino)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 1107721
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate
CID 160538872
N-[[4-(2-aminoacetyl)-3-fluorophenyl]methyl]-N-phenylmethanesulfonamide;2,2-difluoro-N-[2-[2-fluoro-4-[(N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
CID 161485458
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-pyridin-3-ylbenzamide
CID 1298506
4-(aminomethyl)-2-fluoro-N-pyridin-3-ylbenzamide
CID 70655233
N-(3,4-dimethylphenyl)-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 110360932
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 30151461
3-[[(3-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]methyl]pyridine
CID 126507991
N-[2-fluoro-4-(4-fluorophenyl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 73352682

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide?
The IUPAC name of N-[[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide (CID 126508041) is N-[[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide?
The canonical SMILES for N-[[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide is CS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)c(F)c1)c1cccnc1.
What is the InChIKey of N-[[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide?
The InChIKey is ILXOPILOBWAFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4O4S/c1-29(27,28)24(11-3-2-6-21-8-11)9-10-4-5-12(13(17)7-10)14(25)22-23-15(26)16(18,19)20/h2-8H,9H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide?
N-[[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide has a molecular weight of 434.37 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide is sourced from PubChem (CID 126508041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).