2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide

C18H16F2N2O4S — CID 90580670

IUPAC2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide
SMILESNC(=O)c1ccccc1OCC#CCNS(=O)(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C18H16F2N2O4S/c19-14-7-8-16(20)13(11-14)12-27(24,25)22-9-3-4-10-26-17-6-2-1-5-15(17)18(21)23/h1-2,5-8,11,22H,9-10,12H2,(H2,21,23)
InChIKeyZURQUMHIVSPYEM-UHFFFAOYSA-N
MW394.40 g/mol
LogP1.57
Rot. Bonds7

About 2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide

2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide (PubChem CID 90580670) has the molecular formula C18H16F2N2O4S and a molecular weight of 394.40 g/mol. Its IUPAC name is 2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide.

Molecular Properties

Compound Name2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide
PubChem CID90580670
Molecular FormulaC18H16F2N2O4S
Molecular Weight394.40 g/mol
Exact Mass394.08
IUPAC Name2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide
SMILESNC(=O)c1ccccc1OCC#CCNS(=O)(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C18H16F2N2O4S/c19-14-7-8-16(20)13(11-14)12-27(24,25)22-9-3-4-10-26-17-6-2-1-5-15(17)18(21)23/h1-2,5-8,11,22H,9-10,12H2,(H2,21,23)
InChIKeyZURQUMHIVSPYEM-UHFFFAOYSA-N
XLogP1.57
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2,4-difluorophenyl)sulfonylamino]but-2-ynoxy]benzamide
CID 90580636
2-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]but-2-ynoxy]benzamide
CID 71803327
1-(2,5-difluorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]methanesulfonamide
CID 90578758
N-[4-(2-fluorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide
CID 90574709
N-[4-(2-fluorophenoxy)but-2-ynyl]-1-(4-fluorophenyl)methanesulfonamide
CID 90574710
1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577965
2-[4-[(2,4-dichloro-5-methylphenyl)sulfonylamino]but-2-ynoxy]benzamide
CID 71803322
2-(4-aminobut-2-ynoxy)benzamide
CID 126851898
2-but-2-ynoxybenzamide
CID 177469094
N-[4-(2-methoxyphenoxy)but-2-ynyl]ethanesulfonamide
CID 90575710
N-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide
CID 90575062
2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide
CID 71803254

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide?
The IUPAC name of 2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide (CID 90580670) is 2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide.
What is the SMILES notation for 2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide?
The canonical SMILES for 2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide is NC(=O)c1ccccc1OCC#CCNS(=O)(=O)Cc1cc(F)ccc1F.
What is the InChIKey of 2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide?
The InChIKey is ZURQUMHIVSPYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O4S/c19-14-7-8-16(20)13(11-14)12-27(24,25)22-9-3-4-10-26-17-6-2-1-5-15(17)18(21)23/h1-2,5-8,11,22H,9-10,12H2,(H2,21,23).
What are the key properties of 2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide?
2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide has a molecular weight of 394.40 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide is sourced from PubChem (CID 90580670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).