[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino] 2-cyclohexyl-2-(ethylsulfonylamino)acetate

C19H28N2O7S — CID 57128844

IUPAC[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino] 2-cyclohexyl-2-(ethylsulfonylamino)acetate
SMILESCCS(=O)(=O)NC(C(=O)ONC(=O)Cc1ccc(O)c(OC)c1)C1CCCCC1
InChIInChI=1S/C19H28N2O7S/c1-3-29(25,26)21-18(14-7-5-4-6-8-14)19(24)28-20-17(23)12-13-9-10-15(22)16(11-13)27-2/h9-11,14,18,21-22H,3-8,12H2,1-2H3,(H,20,23)
InChIKeyBPLUYJCBDJQSFC-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.41
Rot. Bonds8

About [[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino] 2-cyclohexyl-2-(ethylsulfonylamino)acetate

[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino] 2-cyclohexyl-2-(ethylsulfonylamino)acetate (PubChem CID 57128844) has the molecular formula C19H28N2O7S and a molecular weight of 428.51 g/mol. Its IUPAC name is [[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino] 2-cyclohexyl-2-(ethylsulfonylamino)acetate.

Molecular Properties

Compound Name[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino] 2-cyclohexyl-2-(ethylsulfonylamino)acetate
PubChem CID57128844
Molecular FormulaC19H28N2O7S
Molecular Weight428.51 g/mol
Exact Mass428.16
IUPAC Name[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino] 2-cyclohexyl-2-(ethylsulfonylamino)acetate
SMILESCCS(=O)(=O)NC(C(=O)ONC(=O)Cc1ccc(O)c(OC)c1)C1CCCCC1
InChIInChI=1S/C19H28N2O7S/c1-3-29(25,26)21-18(14-7-5-4-6-8-14)19(24)28-20-17(23)12-13-9-10-15(22)16(11-13)27-2/h9-11,14,18,21-22H,3-8,12H2,1-2H3,(H,20,23)
InChIKeyBPLUYJCBDJQSFC-UHFFFAOYSA-N
XLogP1.41
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-2-(ethylsulfonylamino)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 59942467
(2R)-2-cyclohexyl-N-[2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethyl]-2-(ethylsulfonylamino)acetamide
CID 70144881
4-[(1-cyclohexylpropylamino)methyl]-2-methoxyphenol
CID 62405202
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]-2-methoxyphenol
CID 81391316
N-[4-(2-cyclopropylethyl)cyclohexyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 12004095
N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 720355
N-(2-amino-1-cyclohexylethyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 119590262
4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxyphenol
CID 81396225
2-(4-hydroxy-3-methoxyphenyl)-N-(4-pentylcyclohexyl)acetamide
CID 12004061
N-[3-(2-cyclohexylethyl)phenyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 22019671
2-(4-hydroxy-3-methoxyphenyl)-N-[4-(3-methylbutylidene)cyclohexyl]acetamide
CID 12004064
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614

Frequently Asked Questions

What is the IUPAC name of [[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino] 2-cyclohexyl-2-(ethylsulfonylamino)acetate?
The IUPAC name of [[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino] 2-cyclohexyl-2-(ethylsulfonylamino)acetate (CID 57128844) is [[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino] 2-cyclohexyl-2-(ethylsulfonylamino)acetate.
What is the SMILES notation for [[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino] 2-cyclohexyl-2-(ethylsulfonylamino)acetate?
The canonical SMILES for [[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino] 2-cyclohexyl-2-(ethylsulfonylamino)acetate is CCS(=O)(=O)NC(C(=O)ONC(=O)Cc1ccc(O)c(OC)c1)C1CCCCC1.
What is the InChIKey of [[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino] 2-cyclohexyl-2-(ethylsulfonylamino)acetate?
The InChIKey is BPLUYJCBDJQSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O7S/c1-3-29(25,26)21-18(14-7-5-4-6-8-14)19(24)28-20-17(23)12-13-9-10-15(22)16(11-13)27-2/h9-11,14,18,21-22H,3-8,12H2,1-2H3,(H,20,23).
What are the key properties of [[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino] 2-cyclohexyl-2-(ethylsulfonylamino)acetate?
[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino] 2-cyclohexyl-2-(ethylsulfonylamino)acetate has a molecular weight of 428.51 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino] 2-cyclohexyl-2-(ethylsulfonylamino)acetate is sourced from PubChem (CID 57128844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).