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

C17H14F5N3O4S — CID 126507841

IUPACN-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)cc1F)c1cccc(F)c1
InChIInChI=1S/C17H14F5N3O4S/c1-30(28,29)25(13-4-2-3-12(18)8-13)9-11-6-5-10(7-14(11)19)15(26)23-24-16(27)17(20,21)22/h2-8H,9H2,1H3,(H,23,26)(H,24,27)
InChIKeySJFWYXFWRVLCPE-UHFFFAOYSA-N
MW451.37 g/mol
LogP2.25
Rot. Bonds5

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

N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide (PubChem CID 126507841) has the molecular formula C17H14F5N3O4S and a molecular weight of 451.37 g/mol. Its IUPAC name is N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide
PubChem CID126507841
Molecular FormulaC17H14F5N3O4S
Molecular Weight451.37 g/mol
Exact Mass451.06
IUPAC NameN-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)cc1F)c1cccc(F)c1
InChIInChI=1S/C17H14F5N3O4S/c1-30(28,29)25(13-4-2-3-12(18)8-13)9-11-6-5-10(7-14(11)19)15(26)23-24-16(27)17(20,21)22/h2-8H,9H2,1H3,(H,23,26)(H,24,27)
InChIKeySJFWYXFWRVLCPE-UHFFFAOYSA-N
XLogP2.25
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide
CID 126508243
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide
CID 126507038
2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
CID 159418025
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(2-methylphenyl)methanesulfonamide
CID 126506645
CID 145238312
CID 145238312
2,2,2-trifluoro-N-[2-[3-fluoro-4-[(2-fluoro-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
CID 158981666
N-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide
CID 145238619
tert-butyl 4-[[4-[(4,4-difluorobutanoylamino)carbamoyl]-2-fluorophenyl]methyl-(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate
CID 157234130
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)acetamide
CID 126544337
CID 153240807
CID 153240807
N-[[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide
CID 126508041
4-tert-butyl-N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]benzamide
CID 113071489

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide (CID 126507841) is N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)cc1F)c1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide?
The InChIKey is SJFWYXFWRVLCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N3O4S/c1-30(28,29)25(13-4-2-3-12(18)8-13)9-11-6-5-10(7-14(11)19)15(26)23-24-16(27)17(20,21)22/h2-8H,9H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide?
N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide has a molecular weight of 451.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 126507841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).