2-[5-(benzenesulfonamido)-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

C25H25F3N4O6S — CID 19787893

IUPAC2-[5-(benzenesulfonamido)-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCOc1ccc(-c2ncc(NS(=O)(=O)c3ccccc3)c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C25H25F3N4O6S/c1-15(2)21(22(34)25(26,27)28)30-20(33)14-32-23(16-9-11-17(38-3)12-10-16)29-13-19(24(32)35)31-39(36,37)18-7-5-4-6-8-18/h4-13,15,21,31H,14H2,1-3H3,(H,30,33)
InChIKeyVPINMBJANXQGFT-UHFFFAOYSA-N
MW566.56 g/mol
LogP2.99
Rot. Bonds10

About 2-[5-(benzenesulfonamido)-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

2-[5-(benzenesulfonamido)-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 19787893) has the molecular formula C25H25F3N4O6S and a molecular weight of 566.56 g/mol. Its IUPAC name is 2-[5-(benzenesulfonamido)-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-(benzenesulfonamido)-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID19787893
Molecular FormulaC25H25F3N4O6S
Molecular Weight566.56 g/mol
Exact Mass566.14
IUPAC Name2-[5-(benzenesulfonamido)-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCOc1ccc(-c2ncc(NS(=O)(=O)c3ccccc3)c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C25H25F3N4O6S/c1-15(2)21(22(34)25(26,27)28)30-20(33)14-32-23(16-9-11-17(38-3)12-10-16)29-13-19(24(32)35)31-39(36,37)18-7-5-4-6-8-18/h4-13,15,21,31H,14H2,1-3H3,(H,30,33)
InChIKeyVPINMBJANXQGFT-UHFFFAOYSA-N
XLogP2.99
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzenesulfonamido)-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The IUPAC name of 2-[5-(benzenesulfonamido)-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (CID 19787893) is 2-[5-(benzenesulfonamido)-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.
What is the SMILES notation for 2-[5-(benzenesulfonamido)-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The canonical SMILES for 2-[5-(benzenesulfonamido)-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is COc1ccc(-c2ncc(NS(=O)(=O)c3ccccc3)c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of 2-[5-(benzenesulfonamido)-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is VPINMBJANXQGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O6S/c1-15(2)21(22(34)25(26,27)28)30-20(33)14-32-23(16-9-11-17(38-3)12-10-16)29-13-19(24(32)35)31-39(36,37)18-7-5-4-6-8-18/h4-13,15,21,31H,14H2,1-3H3,(H,30,33).
What are the key properties of 2-[5-(benzenesulfonamido)-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
2-[5-(benzenesulfonamido)-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide has a molecular weight of 566.56 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzenesulfonamido)-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is sourced from PubChem (CID 19787893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).