N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(4-fluoro-3-methylphenyl)ethanesulfonamide

C18H19F3N4O4S — CID 126506366

IUPACN-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(4-fluoro-3-methylphenyl)ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)F)cn1)c1ccc(F)c(C)c1
InChIInChI=1S/C18H19F3N4O4S/c1-3-30(28,29)25(14-6-7-15(19)11(2)8-14)10-13-5-4-12(9-22-13)17(26)23-24-18(27)16(20)21/h4-9,16H,3,10H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyMOOZNHOICMZUPD-UHFFFAOYSA-N
MW444.44 g/mol
LogP1.91
Rot. Bonds7

About N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(4-fluoro-3-methylphenyl)ethanesulfonamide

N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(4-fluoro-3-methylphenyl)ethanesulfonamide (PubChem CID 126506366) has the molecular formula C18H19F3N4O4S and a molecular weight of 444.44 g/mol. Its IUPAC name is N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(4-fluoro-3-methylphenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(4-fluoro-3-methylphenyl)ethanesulfonamide
PubChem CID126506366
Molecular FormulaC18H19F3N4O4S
Molecular Weight444.44 g/mol
Exact Mass444.11
IUPAC NameN-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(4-fluoro-3-methylphenyl)ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)F)cn1)c1ccc(F)c(C)c1
InChIInChI=1S/C18H19F3N4O4S/c1-3-30(28,29)25(14-6-7-15(19)11(2)8-14)10-13-5-4-12(9-22-13)17(26)23-24-18(27)16(20)21/h4-9,16H,3,10H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyMOOZNHOICMZUPD-UHFFFAOYSA-N
XLogP1.91
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(4-fluoro-3-methylphenyl)ethanesulfonamide?
The IUPAC name of N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(4-fluoro-3-methylphenyl)ethanesulfonamide (CID 126506366) is N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(4-fluoro-3-methylphenyl)ethanesulfonamide.
What is the SMILES notation for N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(4-fluoro-3-methylphenyl)ethanesulfonamide?
The canonical SMILES for N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(4-fluoro-3-methylphenyl)ethanesulfonamide is CCS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)F)cn1)c1ccc(F)c(C)c1.
What is the InChIKey of N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(4-fluoro-3-methylphenyl)ethanesulfonamide?
The InChIKey is MOOZNHOICMZUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O4S/c1-3-30(28,29)25(14-6-7-15(19)11(2)8-14)10-13-5-4-12(9-22-13)17(26)23-24-18(27)16(20)21/h4-9,16H,3,10H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(4-fluoro-3-methylphenyl)ethanesulfonamide?
N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(4-fluoro-3-methylphenyl)ethanesulfonamide has a molecular weight of 444.44 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(4-fluoro-3-methylphenyl)ethanesulfonamide is sourced from PubChem (CID 126506366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).