2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-methyl-2,4-dioxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]propanamide

C24H20F4N4O6S — CID 137353434

IUPAC2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-methyl-2,4-dioxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]propanamide
SMILESCC(NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cn(-c2ccc(C(F)(F)F)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C24H20F4N4O6S/c1-13(30-39(36,37)20-10-14-9-17(25)5-8-19(14)38-20)21(33)29-11-15-12-32(23(35)31(2)22(15)34)18-6-3-16(4-7-18)24(26,27)28/h3-10,12-13,30H,11H2,1-2H3,(H,29,33)
InChIKeyHQVKTAXJLJKFMT-UHFFFAOYSA-N
MW568.51 g/mol
LogP2.42
Rot. Bonds7

About 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-methyl-2,4-dioxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]propanamide

2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-methyl-2,4-dioxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]propanamide (PubChem CID 137353434) has the molecular formula C24H20F4N4O6S and a molecular weight of 568.51 g/mol. Its IUPAC name is 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-methyl-2,4-dioxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]propanamide.

Molecular Properties

Compound Name2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-methyl-2,4-dioxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]propanamide
PubChem CID137353434
Molecular FormulaC24H20F4N4O6S
Molecular Weight568.51 g/mol
Exact Mass568.10
IUPAC Name2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-methyl-2,4-dioxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]propanamide
SMILESCC(NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cn(-c2ccc(C(F)(F)F)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C24H20F4N4O6S/c1-13(30-39(36,37)20-10-14-9-17(25)5-8-19(14)38-20)21(33)29-11-15-12-32(23(35)31(2)22(15)34)18-6-3-16(4-7-18)24(26,27)28/h3-10,12-13,30H,11H2,1-2H3,(H,29,33)
InChIKeyHQVKTAXJLJKFMT-UHFFFAOYSA-N
XLogP2.42
TPSA132.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.51
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-methyl-2,4-dioxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]propanamide?
The IUPAC name of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-methyl-2,4-dioxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]propanamide (CID 137353434) is 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-methyl-2,4-dioxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]propanamide.
What is the SMILES notation for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-methyl-2,4-dioxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]propanamide?
The canonical SMILES for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-methyl-2,4-dioxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]propanamide is CC(NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cn(-c2ccc(C(F)(F)F)cc2)c(=O)n(C)c1=O.
What is the InChIKey of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-methyl-2,4-dioxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]propanamide?
The InChIKey is HQVKTAXJLJKFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O6S/c1-13(30-39(36,37)20-10-14-9-17(25)5-8-19(14)38-20)21(33)29-11-15-12-32(23(35)31(2)22(15)34)18-6-3-16(4-7-18)24(26,27)28/h3-10,12-13,30H,11H2,1-2H3,(H,29,33).
What are the key properties of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-methyl-2,4-dioxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]propanamide?
2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-methyl-2,4-dioxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]propanamide has a molecular weight of 568.51 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-methyl-2,4-dioxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]propanamide is sourced from PubChem (CID 137353434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).