N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide

C17H16F3N3O4S — CID 126507038

IUPACN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)F)cc1F)c1ccccc1
InChIInChI=1S/C17H16F3N3O4S/c1-28(26,27)23(13-5-3-2-4-6-13)10-12-8-7-11(9-14(12)18)16(24)21-22-17(25)15(19)20/h2-9,15H,10H2,1H3,(H,21,24)(H,22,25)
InChIKeyYRERRJUAJINJHG-UHFFFAOYSA-N
MW415.39 g/mol
LogP1.82
Rot. Bonds6

About N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide (PubChem CID 126507038) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide
PubChem CID126507038
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC NameN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)F)cc1F)c1ccccc1
InChIInChI=1S/C17H16F3N3O4S/c1-28(26,27)23(13-5-3-2-4-6-13)10-12-8-7-11(9-14(12)18)16(24)21-22-17(25)15(19)20/h2-9,15H,10H2,1H3,(H,21,24)(H,22,25)
InChIKeyYRERRJUAJINJHG-UHFFFAOYSA-N
XLogP1.82
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 51.82
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-(2-methylphenyl)methanesulfonamide
CID 126506645
N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide
CID 126507841
N-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide
CID 145238619
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide
CID 151893523
CID 145238312
CID 145238312
2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
CID 134584064
N-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl-methylsulfonylamino]benzamide
CID 19062175
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[(3-methoxy-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
CID 161109242
CID 145239090
CID 145239090
4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 94020257
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[1-(2-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide
CID 175162031

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide?
The IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide (CID 126507038) is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide.
What is the SMILES notation for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide?
The canonical SMILES for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide is CS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)F)cc1F)c1ccccc1.
What is the InChIKey of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide?
The InChIKey is YRERRJUAJINJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4S/c1-28(26,27)23(13-5-3-2-4-6-13)10-12-8-7-11(9-14(12)18)16(24)21-22-17(25)15(19)20/h2-9,15H,10H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide?
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide has a molecular weight of 415.39 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide is sourced from PubChem (CID 126507038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).