[2-(1-adamantylamino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate

C29H36N2O7S — CID 3606825

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C29H36N2O7S/c1-3-36-24-8-10-26(11-9-24)39(34,35)31(2)23-4-6-25(7-5-23)37-19-28(33)38-18-27(32)30-29-15-20-12-21(16-29)14-22(13-20)17-29/h4-11,20-22H,3,12-19H2,1-2H3,(H,30,32)
InChIKeyZLKHZAAHZXWPPN-UHFFFAOYSA-N
MW556.68 g/mol
LogP3.92
Rot. Bonds11

About [2-(1-adamantylamino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate

[2-(1-adamantylamino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate (PubChem CID 3606825) has the molecular formula C29H36N2O7S and a molecular weight of 556.68 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
PubChem CID3606825
Molecular FormulaC29H36N2O7S
Molecular Weight556.68 g/mol
Exact Mass556.22
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C29H36N2O7S/c1-3-36-24-8-10-26(11-9-24)39(34,35)31(2)23-4-6-25(7-5-23)37-19-28(33)38-18-27(32)30-29-15-20-12-21(16-29)14-22(13-20)17-29/h4-11,20-22H,3,12-19H2,1-2H3,(H,30,32)
InChIKeyZLKHZAAHZXWPPN-UHFFFAOYSA-N
XLogP3.92
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.68
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(1-adamantylamino)-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
[2-(1-adamantylamino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133135
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23884453
[2-(1-adamantylamino)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884866
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23733083
N-(4-ethoxyphenyl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247226
[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-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-methyl-N-phenylacetamide
CID 55346376
N-(1,1-dioxothiolan-3-yl)-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide
CID 55390681
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 55335445
4-[[2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-N-methylbenzamide
CID 55333054
N-(1-adamantyl)-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3920584

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate (CID 3606825) is [2-(1-adamantylamino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate is CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?
The InChIKey is ZLKHZAAHZXWPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O7S/c1-3-36-24-8-10-26(11-9-24)39(34,35)31(2)23-4-6-25(7-5-23)37-19-28(33)38-18-27(32)30-29-15-20-12-21(16-29)14-22(13-20)17-29/h4-11,20-22H,3,12-19H2,1-2H3,(H,30,32).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?
[2-(1-adamantylamino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate has a molecular weight of 556.68 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate is sourced from PubChem (CID 3606825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).