benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate

C26H34N2O7S — CID 139746782

IUPACbenzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)C2(CC(=O)NOC(C)(C)C)CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C26H34N2O7S/c1-25(2,3)35-27-23(29)18-26(36(31,32)22-12-10-21(33-4)11-13-22)14-16-28(17-15-26)24(30)34-19-20-8-6-5-7-9-20/h5-13H,14-19H2,1-4H3,(H,27,29)
InChIKeyGWLYZHRUNAGZDP-UHFFFAOYSA-N
MW518.63 g/mol
LogP3.88
Rot. Bonds8

About benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate

benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 139746782) has the molecular formula C26H34N2O7S and a molecular weight of 518.63 g/mol. Its IUPAC name is benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID139746782
Molecular FormulaC26H34N2O7S
Molecular Weight518.63 g/mol
Exact Mass518.21
IUPAC Namebenzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)C2(CC(=O)NOC(C)(C)C)CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C26H34N2O7S/c1-25(2,3)35-27-23(29)18-26(36(31,32)22-12-10-21(33-4)11-13-22)14-16-28(17-15-26)24(30)34-19-20-8-6-5-7-9-20/h5-13H,14-19H2,1-4H3,(H,27,29)
InChIKeyGWLYZHRUNAGZDP-UHFFFAOYSA-N
XLogP3.88
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-(4-methoxyphenyl)sulfanyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate
CID 139746790
2-[4-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 139746806
benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate
CID 21224284
ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-4-(4-phenoxyphenyl)sulfonylpiperidin-1-yl]acetate
CID 21224255
4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 86690059
benzyl 3-(4-methoxyphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 101123268
benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
CID 59419487
1-O-benzyl 3-O-methyl 3-methoxypyrrolidine-1,3-dicarboxylate
CID 58371984
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate (CID 139746782) is benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate is COc1ccc(S(=O)(=O)C2(CC(=O)NOC(C)(C)C)CCN(C(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is GWLYZHRUNAGZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O7S/c1-25(2,3)35-27-23(29)18-26(36(31,32)22-12-10-21(33-4)11-13-22)14-16-28(17-15-26)24(30)34-19-20-8-6-5-7-9-20/h5-13H,14-19H2,1-4H3,(H,27,29).
What are the key properties of benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate?
benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 518.63 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 139746782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).