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

C17H14F5N3O4S — CID 126505846

IUPACN-(4-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)c1ccc(F)cc1
InChIInChI=1S/C17H14F5N3O4S/c1-30(28,29)25(13-6-4-12(18)5-7-13)9-11-3-2-10(8-14(11)19)15(26)23-24-16(27)17(20,21)22/h2-8H,9H2,1H3,(H,23,26)(H,24,27)
InChIKeyNZYMKWLEAYWXJZ-UHFFFAOYSA-N
MW451.37 g/mol
LogP2.25
Rot. Bonds5

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

N-(4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide (PubChem CID 126505846) has the molecular formula C17H14F5N3O4S and a molecular weight of 451.37 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide
PubChem CID126505846
Molecular FormulaC17H14F5N3O4S
Molecular Weight451.37 g/mol
Exact Mass451.06
IUPAC NameN-(4-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)c1ccc(F)cc1
InChIInChI=1S/C17H14F5N3O4S/c1-30(28,29)25(13-6-4-12(18)5-7-13)9-11-3-2-10(8-14(11)19)15(26)23-24-16(27)17(20,21)22/h2-8H,9H2,1H3,(H,23,26)(H,24,27)
InChIKeyNZYMKWLEAYWXJZ-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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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-(4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide (CID 126505846) is N-(4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(4-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)c1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide?
The InChIKey is NZYMKWLEAYWXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N3O4S/c1-30(28,29)25(13-6-4-12(18)5-7-13)9-11-3-2-10(8-14(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-(4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide?
N-(4-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-(4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 126505846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).