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

C22H18FN3O5S — CID 90335041

IUPACN-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
SMILESCOc1c(F)cc(-n2ccc(=O)[nH]c2=O)cc1-c1ccc2cc(NS(C)(=O)=O)ccc2c1
InChIInChI=1S/C22H18FN3O5S/c1-31-21-18(11-17(12-19(21)23)26-8-7-20(27)24-22(26)28)15-4-3-14-10-16(25-32(2,29)30)6-5-13(14)9-15/h3-12,25H,1-2H3,(H,24,27,28)
InChIKeyWVZJGRFAIJJYFL-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.87
Rot. Bonds5

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

N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide (PubChem CID 90335041) has the molecular formula C22H18FN3O5S and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
PubChem CID90335041
Molecular FormulaC22H18FN3O5S
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC NameN-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
SMILESCOc1c(F)cc(-n2ccc(=O)[nH]c2=O)cc1-c1ccc2cc(NS(C)(=O)=O)ccc2c1
InChIInChI=1S/C22H18FN3O5S/c1-31-21-18(11-17(12-19(21)23)26-8-7-20(27)24-22(26)28)15-4-3-14-10-16(25-32(2,29)30)6-5-13(14)9-15/h3-12,25H,1-2H3,(H,24,27,28)
InChIKeyWVZJGRFAIJJYFL-UHFFFAOYSA-N
XLogP2.87
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?
The IUPAC name of N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide (CID 90335041) is N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide is COc1c(F)cc(-n2ccc(=O)[nH]c2=O)cc1-c1ccc2cc(NS(C)(=O)=O)ccc2c1.
What is the InChIKey of N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?
The InChIKey is WVZJGRFAIJJYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O5S/c1-31-21-18(11-17(12-19(21)23)26-8-7-20(27)24-22(26)28)15-4-3-14-10-16(25-32(2,29)30)6-5-13(14)9-15/h3-12,25H,1-2H3,(H,24,27,28).
What are the key properties of N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?
N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide has a molecular weight of 455.47 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide is sourced from PubChem (CID 90335041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).