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

C26H25F2N3O5S — CID 118609351

IUPACN-[6-[5-tert-butyl-2-fluoro-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(-n2cc(F)c(=O)[nH]c2=O)c(F)c1-c1ccc2cc(NS(C)(=O)=O)ccc2c1
InChIInChI=1S/C26H25F2N3O5S/c1-26(2,3)18-12-20(31-13-19(27)24(32)29-25(31)33)22(28)21(23(18)36-4)16-7-6-15-11-17(30-37(5,34)35)9-8-14(15)10-16/h6-13,30H,1-5H3,(H,29,32,33)
InChIKeyKWGYCKLRUXSFIF-UHFFFAOYSA-N
MW529.57 g/mol
LogP4.30
Rot. Bonds5

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

N-[6-[5-tert-butyl-2-fluoro-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide (PubChem CID 118609351) has the molecular formula C26H25F2N3O5S and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[6-[5-tert-butyl-2-fluoro-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[5-tert-butyl-2-fluoro-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
PubChem CID118609351
Molecular FormulaC26H25F2N3O5S
Molecular Weight529.57 g/mol
Exact Mass529.15
IUPAC NameN-[6-[5-tert-butyl-2-fluoro-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(-n2cc(F)c(=O)[nH]c2=O)c(F)c1-c1ccc2cc(NS(C)(=O)=O)ccc2c1
InChIInChI=1S/C26H25F2N3O5S/c1-26(2,3)18-12-20(31-13-19(27)24(32)29-25(31)33)22(28)21(23(18)36-4)16-7-6-15-11-17(30-37(5,34)35)9-8-14(15)10-16/h6-13,30H,1-5H3,(H,29,32,33)
InChIKeyKWGYCKLRUXSFIF-UHFFFAOYSA-N
XLogP4.30
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-tert-butyl-2-fluoro-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?
The IUPAC name of N-[6-[5-tert-butyl-2-fluoro-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide (CID 118609351) is N-[6-[5-tert-butyl-2-fluoro-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[5-tert-butyl-2-fluoro-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-[5-tert-butyl-2-fluoro-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide is COc1c(C(C)(C)C)cc(-n2cc(F)c(=O)[nH]c2=O)c(F)c1-c1ccc2cc(NS(C)(=O)=O)ccc2c1.
What is the InChIKey of N-[6-[5-tert-butyl-2-fluoro-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?
The InChIKey is KWGYCKLRUXSFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O5S/c1-26(2,3)18-12-20(31-13-19(27)24(32)29-25(31)33)22(28)21(23(18)36-4)16-7-6-15-11-17(30-37(5,34)35)9-8-14(15)10-16/h6-13,30H,1-5H3,(H,29,32,33).
What are the key properties of N-[6-[5-tert-butyl-2-fluoro-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?
N-[6-[5-tert-butyl-2-fluoro-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide has a molecular weight of 529.57 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-tert-butyl-2-fluoro-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide is sourced from PubChem (CID 118609351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).