ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate

C27H36N2O7S — CID 21224255

IUPACethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(CC(=O)NOC(C)(C)C)(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C27H36N2O7S/c1-5-34-25(31)20-29-17-15-27(16-18-29,19-24(30)28-36-26(2,3)4)37(32,33)23-13-11-22(12-14-23)35-21-9-7-6-8-10-21/h6-14H,5,15-20H2,1-4H3,(H,28,30)
InChIKeyPFQQOYAWRNEDDY-UHFFFAOYSA-N
MW532.66 g/mol
LogP3.89
Rot. Bonds10

About ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate

ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate (PubChem CID 21224255) has the molecular formula C27H36N2O7S and a molecular weight of 532.66 g/mol. Its IUPAC name is ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate
PubChem CID21224255
Molecular FormulaC27H36N2O7S
Molecular Weight532.66 g/mol
Exact Mass532.22
IUPAC Nameethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(CC(=O)NOC(C)(C)C)(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C27H36N2O7S/c1-5-34-25(31)20-29-17-15-27(16-18-29,19-24(30)28-36-26(2,3)4)37(32,33)23-13-11-22(12-14-23)35-21-9-7-6-8-10-21/h6-14H,5,15-20H2,1-4H3,(H,28,30)
InChIKeyPFQQOYAWRNEDDY-UHFFFAOYSA-N
XLogP3.89
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate with MolForge

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Related Compounds

benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate
CID 139746782
2-[4-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 139746806
ethyl 2-[1-(2,2-dimethylpropyl)-4-(4-fluorophenyl)sulfonylpiperidin-4-yl]acetate
CID 45247283
benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate
CID 21224284
1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11590525
2-[4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidin-4-yl]-N-hydroxyacetamide;hydrochloride
CID 139932122
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262
tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride
CID 11598734
1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate
CID 22985962
4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
CID 11719052
N-hydroxy-4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
CID 11561492

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate (CID 21224255) is ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate is CCOC(=O)CN1CCC(CC(=O)NOC(C)(C)C)(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate?
The InChIKey is PFQQOYAWRNEDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O7S/c1-5-34-25(31)20-29-17-15-27(16-18-29,19-24(30)28-36-26(2,3)4)37(32,33)23-13-11-22(12-14-23)35-21-9-7-6-8-10-21/h6-14H,5,15-20H2,1-4H3,(H,28,30).
What are the key properties of ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate?
ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate has a molecular weight of 532.66 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate is sourced from PubChem (CID 21224255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).