methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate

C32H33NO8S — CID 135315491

About methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate

methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate (PubChem CID 135315491) has the molecular formula C32H33NO8S and a molecular weight of 591.68 g/mol. Its IUPAC name is methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate
• PubChem CID: 135315491
• Molecular Formula: C32H33NO8S
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.19
• IUPAC Name: methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate
• SMILES: COC(=O)CN(c1ccc(OC(C(=O)OC)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1c(C)cc(C)cc1C
• InChI: InChI=1S/C32H33NO8S/c1-20-17-21(2)31(22(3)18-20)42(36,37)33(19-29(34)39-5)27-15-16-28(26-10-8-7-9-25(26)27)41-30(32(35)40-6)23-11-13-24(38-4)14-12-23/h7-18,30H,19H2,1-6H3
• InChIKey: LLHJBXFOMMKOMU-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 108.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate?

The IUPAC name of methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate (CID 135315491) is methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate.

What is the SMILES notation for methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate?

The canonical SMILES for methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate is COC(=O)CN(c1ccc(OC(C(=O)OC)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1c(C)cc(C)cc1C.

What is the InChIKey of methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate?

The InChIKey is LLHJBXFOMMKOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO8S/c1-20-17-21(2)31(22(3)18-20)42(36,37)33(19-29(34)39-5)27-15-16-28(26-10-8-7-9-25(26)27)41-30(32(35)40-6)23-11-13-24(38-4)14-12-23/h7-18,30H,19H2,1-6H3.

What are the key properties of methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate?

methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate has a molecular weight of 591.68 g/mol, XLogP of 5.44, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 135315491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).