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

C17H15F4N3O4S — CID 126506189

IUPACN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)F)cc1F)c1ccc(F)cc1
InChIInChI=1S/C17H15F4N3O4S/c1-29(27,28)24(13-6-4-12(18)5-7-13)9-11-3-2-10(8-14(11)19)16(25)22-23-17(26)15(20)21/h2-8,15H,9H2,1H3,(H,22,25)(H,23,26)
InChIKeyYVRREUSJXMOMQB-UHFFFAOYSA-N
MW433.38 g/mol
LogP1.96
Rot. Bonds6

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

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)methanesulfonamide (PubChem CID 126506189) has the molecular formula C17H15F4N3O4S and a molecular weight of 433.38 g/mol. Its IUPAC name is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)methanesulfonamide
PubChem CID126506189
Molecular FormulaC17H15F4N3O4S
Molecular Weight433.38 g/mol
Exact Mass433.07
IUPAC NameN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)F)cc1F)c1ccc(F)cc1
InChIInChI=1S/C17H15F4N3O4S/c1-29(27,28)24(13-6-4-12(18)5-7-13)9-11-3-2-10(8-14(11)19)16(25)22-23-17(26)15(20)21/h2-8,15H,9H2,1H3,(H,22,25)(H,23,26)
InChIKeyYVRREUSJXMOMQB-UHFFFAOYSA-N
XLogP1.96
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 51.96
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-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)methanesulfonamide (CID 126506189) is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)methanesulfonamide is CS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)F)cc1F)c1ccc(F)cc1.
What is the InChIKey of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)methanesulfonamide?
The InChIKey is YVRREUSJXMOMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3O4S/c1-29(27,28)24(13-6-4-12(18)5-7-13)9-11-3-2-10(8-14(11)19)16(25)22-23-17(26)15(20)21/h2-8,15H,9H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)methanesulfonamide?
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)methanesulfonamide has a molecular weight of 433.38 g/mol, XLogP of 1.96, 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-(4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 126506189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).