[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate

C30H29NO8S — CID 23884453

IUPAC[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)c3ccc4cc(OC)ccc4c3)cc2)cc1
InChIInChI=1S/C30H29NO8S/c1-4-37-25-13-15-28(16-14-25)40(34,35)31(2)24-8-11-26(12-9-24)38-20-30(33)39-19-29(32)23-6-5-22-18-27(36-3)10-7-21(22)17-23/h5-18H,4,19-20H2,1-3H3
InChIKeyHFYJSHXNBQFDOJ-UHFFFAOYSA-N
MW563.63 g/mol
LogP4.88
Rot. Bonds12

About [2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate

[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate (PubChem CID 23884453) has the molecular formula C30H29NO8S and a molecular weight of 563.63 g/mol. Its IUPAC name is [2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate.

Molecular Properties

Compound Name[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
PubChem CID23884453
Molecular FormulaC30H29NO8S
Molecular Weight563.63 g/mol
Exact Mass563.16
IUPAC Name[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)c3ccc4cc(OC)ccc4c3)cc2)cc1
InChIInChI=1S/C30H29NO8S/c1-4-37-25-13-15-28(16-14-25)40(34,35)31(2)24-8-11-26(12-9-24)38-20-30(33)39-19-29(32)23-6-5-22-18-27(36-3)10-7-21(22)17-23/h5-18H,4,19-20H2,1-3H3
InChIKeyHFYJSHXNBQFDOJ-UHFFFAOYSA-N
XLogP4.88
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate with MolForge

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Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23995751
phenacyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 2357304
[2-(1-adamantylamino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
CID 3606825
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
CID 2642019
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46788854
4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 967709
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23733083
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-methyl-N-phenylacetamide
CID 55346376
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7844343
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514939
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 9458334
N-(4-chlorophenyl)sulfonyl-2-(4-ethoxyphenoxy)-N-(4-methoxyphenyl)acetamide
CID 19219172

Frequently Asked Questions

What is the IUPAC name of [2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?
The IUPAC name of [2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate (CID 23884453) is [2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate.
What is the SMILES notation for [2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?
The canonical SMILES for [2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate is CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)c3ccc4cc(OC)ccc4c3)cc2)cc1.
What is the InChIKey of [2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?
The InChIKey is HFYJSHXNBQFDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO8S/c1-4-37-25-13-15-28(16-14-25)40(34,35)31(2)24-8-11-26(12-9-24)38-20-30(33)39-19-29(32)23-6-5-22-18-27(36-3)10-7-21(22)17-23/h5-18H,4,19-20H2,1-3H3.
What are the key properties of [2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate has a molecular weight of 563.63 g/mol, XLogP of 4.88, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate is sourced from PubChem (CID 23884453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).