N-[6-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]quinoxalin-2-yl]methanesulfonamide

C24H24FN5O5S — CID 118612753

IUPACN-[6-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(-n2ccc(=O)[nH]c2=O)c(F)c1-c1ccc2nc(NS(C)(=O)=O)cnc2c1
InChIInChI=1S/C24H24FN5O5S/c1-24(2,3)14-11-17(30-9-8-19(31)28-23(30)32)21(25)20(22(14)35-4)13-6-7-15-16(10-13)26-12-18(27-15)29-36(5,33)34/h6-12H,1-5H3,(H,27,29)(H,28,31,32)
InChIKeyPVOAFVHJSACKKB-UHFFFAOYSA-N
MW513.55 g/mol
LogP2.95
Rot. Bonds5

About N-[6-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]quinoxalin-2-yl]methanesulfonamide

N-[6-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]quinoxalin-2-yl]methanesulfonamide (PubChem CID 118612753) has the molecular formula C24H24FN5O5S and a molecular weight of 513.55 g/mol. Its IUPAC name is N-[6-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]quinoxalin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]quinoxalin-2-yl]methanesulfonamide
PubChem CID118612753
Molecular FormulaC24H24FN5O5S
Molecular Weight513.55 g/mol
Exact Mass513.15
IUPAC NameN-[6-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(-n2ccc(=O)[nH]c2=O)c(F)c1-c1ccc2nc(NS(C)(=O)=O)cnc2c1
InChIInChI=1S/C24H24FN5O5S/c1-24(2,3)14-11-17(30-9-8-19(31)28-23(30)32)21(25)20(22(14)35-4)13-6-7-15-16(10-13)26-12-18(27-15)29-36(5,33)34/h6-12H,1-5H3,(H,27,29)(H,28,31,32)
InChIKeyPVOAFVHJSACKKB-UHFFFAOYSA-N
XLogP2.95
TPSA136.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]quinoxalin-2-yl]methanesulfonamide?
The IUPAC name of N-[6-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]quinoxalin-2-yl]methanesulfonamide (CID 118612753) is N-[6-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]quinoxalin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]quinoxalin-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]quinoxalin-2-yl]methanesulfonamide is COc1c(C(C)(C)C)cc(-n2ccc(=O)[nH]c2=O)c(F)c1-c1ccc2nc(NS(C)(=O)=O)cnc2c1.
What is the InChIKey of N-[6-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]quinoxalin-2-yl]methanesulfonamide?
The InChIKey is PVOAFVHJSACKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O5S/c1-24(2,3)14-11-17(30-9-8-19(31)28-23(30)32)21(25)20(22(14)35-4)13-6-7-15-16(10-13)26-12-18(27-15)29-36(5,33)34/h6-12H,1-5H3,(H,27,29)(H,28,31,32).
What are the key properties of N-[6-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]quinoxalin-2-yl]methanesulfonamide?
N-[6-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]quinoxalin-2-yl]methanesulfonamide has a molecular weight of 513.55 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]quinoxalin-2-yl]methanesulfonamide is sourced from PubChem (CID 118612753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).