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

C26H26FN3O6S — CID 118609293

IUPACN-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
SMILESCOc1c(C(C)(C)CO)cc(-n2ccc(=O)[nH]c2=O)c(F)c1-c1ccc2cc(NS(C)(=O)=O)ccc2c1
InChIInChI=1S/C26H26FN3O6S/c1-26(2,14-31)19-13-20(30-10-9-21(32)28-25(30)33)23(27)22(24(19)36-3)17-6-5-16-12-18(29-37(4,34)35)8-7-15(16)11-17/h5-13,29,31H,14H2,1-4H3,(H,28,32,33)
InChIKeyDKFKXNMKFINSKW-UHFFFAOYSA-N
MW527.57 g/mol
LogP3.14
Rot. Bonds7

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

N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide (PubChem CID 118609293) has the molecular formula C26H26FN3O6S and a molecular weight of 527.57 g/mol. Its IUPAC name is N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
PubChem CID118609293
Molecular FormulaC26H26FN3O6S
Molecular Weight527.57 g/mol
Exact Mass527.15
IUPAC NameN-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
SMILESCOc1c(C(C)(C)CO)cc(-n2ccc(=O)[nH]c2=O)c(F)c1-c1ccc2cc(NS(C)(=O)=O)ccc2c1
InChIInChI=1S/C26H26FN3O6S/c1-26(2,14-31)19-13-20(30-10-9-21(32)28-25(30)33)23(27)22(24(19)36-3)17-6-5-16-12-18(29-37(4,34)35)8-7-15(16)11-17/h5-13,29,31H,14H2,1-4H3,(H,28,32,33)
InChIKeyDKFKXNMKFINSKW-UHFFFAOYSA-N
XLogP3.14
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?
The IUPAC name of N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide (CID 118609293) is N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide is COc1c(C(C)(C)CO)cc(-n2ccc(=O)[nH]c2=O)c(F)c1-c1ccc2cc(NS(C)(=O)=O)ccc2c1.
What is the InChIKey of N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?
The InChIKey is DKFKXNMKFINSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O6S/c1-26(2,14-31)19-13-20(30-10-9-21(32)28-25(30)33)23(27)22(24(19)36-3)17-6-5-16-12-18(29-37(4,34)35)8-7-15(16)11-17/h5-13,29,31H,14H2,1-4H3,(H,28,32,33).
What are the key properties of N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?
N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide has a molecular weight of 527.57 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide is sourced from PubChem (CID 118609293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).