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

C18H18F3N3O4S — CID 126506645

IUPACN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(2-methylphenyl)methanesulfonamide
SMILESCc1ccccc1N(Cc1ccc(C(=O)NNC(=O)C(F)F)cc1F)S(C)(=O)=O
InChIInChI=1S/C18H18F3N3O4S/c1-11-5-3-4-6-15(11)24(29(2,27)28)10-13-8-7-12(9-14(13)19)17(25)22-23-18(26)16(20)21/h3-9,16H,10H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyFMIUULMVASXMHM-UHFFFAOYSA-N
MW429.42 g/mol
LogP2.13
Rot. Bonds6

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

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(2-methylphenyl)methanesulfonamide (PubChem CID 126506645) has the molecular formula C18H18F3N3O4S and a molecular weight of 429.42 g/mol. Its IUPAC name is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(2-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(2-methylphenyl)methanesulfonamide
PubChem CID126506645
Molecular FormulaC18H18F3N3O4S
Molecular Weight429.42 g/mol
Exact Mass429.10
IUPAC NameN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(2-methylphenyl)methanesulfonamide
SMILESCc1ccccc1N(Cc1ccc(C(=O)NNC(=O)C(F)F)cc1F)S(C)(=O)=O
InChIInChI=1S/C18H18F3N3O4S/c1-11-5-3-4-6-15(11)24(29(2,27)28)10-13-8-7-12(9-14(13)19)17(25)22-23-18(26)16(20)21/h3-9,16H,10H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyFMIUULMVASXMHM-UHFFFAOYSA-N
XLogP2.13
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 52.13
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-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide
CID 126507038
N-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide
CID 126508243
N-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide
CID 145238619
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2-difluoroacetamide
CID 161085924
N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide
CID 126507841
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide
CID 160841653
2,2,2-trifluoro-N-[2-[3-fluoro-4-[(2-fluoro-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
CID 158981666
N-[(2-chlorophenyl)methyl]-N-(2-methylphenyl)methanesulfonamide
CID 3953027
3,4-dimethyl-N-[2-(2-methyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113068544
CID 145238312
CID 145238312
2,2-difluoro-N-[2-[3-fluoro-4-[(2-methoxy-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2-methoxyphenyl)methanesulfonamide
CID 159900558
N-[2-[(2-fluorophenyl)methyl-methylsulfonylamino]ethyl]-3,4-dimethylbenzamide
CID 113066900

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(2-methylphenyl)methanesulfonamide?
The IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(2-methylphenyl)methanesulfonamide (CID 126506645) is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(2-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(2-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(2-methylphenyl)methanesulfonamide is Cc1ccccc1N(Cc1ccc(C(=O)NNC(=O)C(F)F)cc1F)S(C)(=O)=O.
What is the InChIKey of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(2-methylphenyl)methanesulfonamide?
The InChIKey is FMIUULMVASXMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4S/c1-11-5-3-4-6-15(11)24(29(2,27)28)10-13-8-7-12(9-14(13)19)17(25)22-23-18(26)16(20)21/h3-9,16H,10H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(2-methylphenyl)methanesulfonamide?
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(2-methylphenyl)methanesulfonamide has a molecular weight of 429.42 g/mol, XLogP of 2.13, 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-(2-methylphenyl)methanesulfonamide is sourced from PubChem (CID 126506645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).