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

C18H17F4N3O4S — CID 126506443

IUPACN-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)methanesulfonamide
SMILESCc1ccccc1N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)cc1F)S(C)(=O)=O
InChIInChI=1S/C18H17F4N3O4S/c1-11-5-3-4-6-15(11)25(30(2,28)29)10-13-8-7-12(9-14(13)19)16(26)23-24-17(27)18(20,21)22/h3-9H,10H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyAQKKNQGQWUHYSB-UHFFFAOYSA-N
MW447.41 g/mol
LogP2.42
Rot. Bonds5

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

N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)methanesulfonamide (PubChem CID 126506443) has the molecular formula C18H17F4N3O4S and a molecular weight of 447.41 g/mol. Its IUPAC name is N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)methanesulfonamide
PubChem CID126506443
Molecular FormulaC18H17F4N3O4S
Molecular Weight447.41 g/mol
Exact Mass447.09
IUPAC NameN-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)methanesulfonamide
SMILESCc1ccccc1N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)cc1F)S(C)(=O)=O
InChIInChI=1S/C18H17F4N3O4S/c1-11-5-3-4-6-15(11)25(30(2,28)29)10-13-8-7-12(9-14(13)19)16(26)23-24-17(27)18(20,21)22/h3-9H,10H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyAQKKNQGQWUHYSB-UHFFFAOYSA-N
XLogP2.42
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)methanesulfonamide?
The IUPAC name of N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)methanesulfonamide (CID 126506443) is N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)methanesulfonamide is Cc1ccccc1N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)cc1F)S(C)(=O)=O.
What is the InChIKey of N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)methanesulfonamide?
The InChIKey is AQKKNQGQWUHYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O4S/c1-11-5-3-4-6-15(11)25(30(2,28)29)10-13-8-7-12(9-14(13)19)16(26)23-24-17(27)18(20,21)22/h3-9H,10H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)methanesulfonamide?
N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)methanesulfonamide has a molecular weight of 447.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-(2-methylphenyl)methanesulfonamide is sourced from PubChem (CID 126506443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).