2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide

C22H16F4N4O4S — CID 122685645

IUPAC2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
SMILESO=C(CNS(=O)(=O)c1cc2cc(F)ccc2o1)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C22H16F4N4O4S/c23-16-5-6-19-14(7-16)8-21(34-19)35(32,33)30-11-20(31)27-10-17-9-18(29-12-28-17)13-1-3-15(4-2-13)22(24,25)26/h1-9,12,30H,10-11H2,(H,27,31)
InChIKeyYXEIWLLKNDMFKA-UHFFFAOYSA-N
MW508.45 g/mol
LogP3.64
Rot. Bonds7

About 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide

2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide (PubChem CID 122685645) has the molecular formula C22H16F4N4O4S and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
PubChem CID122685645
Molecular FormulaC22H16F4N4O4S
Molecular Weight508.45 g/mol
Exact Mass508.08
IUPAC Name2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
SMILESO=C(CNS(=O)(=O)c1cc2cc(F)ccc2o1)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C22H16F4N4O4S/c23-16-5-6-19-14(7-16)8-21(34-19)35(32,33)30-11-20(31)27-10-17-9-18(29-12-28-17)13-1-3-15(4-2-13)22(24,25)26/h1-9,12,30H,10-11H2,(H,27,31)
InChIKeyYXEIWLLKNDMFKA-UHFFFAOYSA-N
XLogP3.64
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
The IUPAC name of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide (CID 122685645) is 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
The canonical SMILES for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide is O=C(CNS(=O)(=O)c1cc2cc(F)ccc2o1)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1.
What is the InChIKey of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
The InChIKey is YXEIWLLKNDMFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O4S/c23-16-5-6-19-14(7-16)8-21(34-19)35(32,33)30-11-20(31)27-10-17-9-18(29-12-28-17)13-1-3-15(4-2-13)22(24,25)26/h1-9,12,30H,10-11H2,(H,27,31).
What are the key properties of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide has a molecular weight of 508.45 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide is sourced from PubChem (CID 122685645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).