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

C28H23N3O5S — CID 25234131

IUPACN-[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-phenylphenyl]naphthalen-2-yl]methanesulfonamide
SMILESCOc1c(-c2ccccc2)cc(-n2ccc(=O)[nH]c2=O)cc1-c1ccc2cc(NS(C)(=O)=O)ccc2c1
InChIInChI=1S/C28H23N3O5S/c1-36-27-24(18-6-4-3-5-7-18)16-23(31-13-12-26(32)29-28(31)33)17-25(27)21-9-8-20-15-22(30-37(2,34)35)11-10-19(20)14-21/h3-17,30H,1-2H3,(H,29,32,33)
InChIKeyMOXQSCXVOXWDML-UHFFFAOYSA-N
MW513.58 g/mol
LogP4.39
Rot. Bonds6

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

N-[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-phenylphenyl]naphthalen-2-yl]methanesulfonamide (PubChem CID 25234131) has the molecular formula C28H23N3O5S and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-phenylphenyl]naphthalen-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-phenylphenyl]naphthalen-2-yl]methanesulfonamide
PubChem CID25234131
Molecular FormulaC28H23N3O5S
Molecular Weight513.58 g/mol
Exact Mass513.14
IUPAC NameN-[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-phenylphenyl]naphthalen-2-yl]methanesulfonamide
SMILESCOc1c(-c2ccccc2)cc(-n2ccc(=O)[nH]c2=O)cc1-c1ccc2cc(NS(C)(=O)=O)ccc2c1
InChIInChI=1S/C28H23N3O5S/c1-36-27-24(18-6-4-3-5-7-18)16-23(31-13-12-26(32)29-28(31)33)17-25(27)21-9-8-20-15-22(30-37(2,34)35)11-10-19(20)14-21/h3-17,30H,1-2H3,(H,29,32,33)
InChIKeyMOXQSCXVOXWDML-UHFFFAOYSA-N
XLogP4.39
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.39
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)-2-methoxy-3-phenylphenyl]naphthalen-2-yl]methanesulfonamide?
The IUPAC name of N-[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-phenylphenyl]naphthalen-2-yl]methanesulfonamide (CID 25234131) is N-[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-phenylphenyl]naphthalen-2-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-phenylphenyl]naphthalen-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-phenylphenyl]naphthalen-2-yl]methanesulfonamide is COc1c(-c2ccccc2)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)-2-methoxy-3-phenylphenyl]naphthalen-2-yl]methanesulfonamide?
The InChIKey is MOXQSCXVOXWDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5S/c1-36-27-24(18-6-4-3-5-7-18)16-23(31-13-12-26(32)29-28(31)33)17-25(27)21-9-8-20-15-22(30-37(2,34)35)11-10-19(20)14-21/h3-17,30H,1-2H3,(H,29,32,33).
What are the key properties of N-[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-phenylphenyl]naphthalen-2-yl]methanesulfonamide?
N-[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-phenylphenyl]naphthalen-2-yl]methanesulfonamide has a molecular weight of 513.58 g/mol, XLogP of 4.39, 6 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)-2-methoxy-3-phenylphenyl]naphthalen-2-yl]methanesulfonamide is sourced from PubChem (CID 25234131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).