N'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

C21H24N2O5S — CID 9185287

IUPACN'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESO=C(NC[C@@H]1CCCO1)C(=O)NC[C@H](c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24N2O5S/c24-20(22-14-17-10-7-13-28-17)21(25)23-15-19(16-8-3-1-4-9-16)29(26,27)18-11-5-2-6-12-18/h1-6,8-9,11-12,17,19H,7,10,13-15H2,(H,22,24)(H,23,25)/t17-,19+/m0/s1
InChIKeyONYGVZAXYZNAFJ-PKOBYXMFSA-N
MW416.50 g/mol
LogP1.61
Rot. Bonds7

About N'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

N'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (PubChem CID 9185287) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
PubChem CID9185287
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESO=C(NC[C@@H]1CCCO1)C(=O)NC[C@H](c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24N2O5S/c24-20(22-14-17-10-7-13-28-17)21(25)23-15-19(16-8-3-1-4-9-16)29(26,27)18-11-5-2-6-12-18/h1-6,8-9,11-12,17,19H,7,10,13-15H2,(H,22,24)(H,23,25)/t17-,19+/m0/s1
InChIKeyONYGVZAXYZNAFJ-PKOBYXMFSA-N
XLogP1.61
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(oxolan-2-ylmethyl)-N'-(2-phenylpropyl)oxamide
CID 17201904
N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 27505935
N'-[(2R)-2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 92693469
N'-benzyl-N-(oxolan-2-ylmethyl)oxamide
CID 21211581
N'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-methyloxamide
CID 9185098
N-(oxolan-2-ylmethyl)-N'-phenyloxamide
CID 3114289
N-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]cyclohexanecarboxamide
CID 9184612
N-[(3R)-5-hydroxy-3-phenylpentyl]-N'-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 99872934
N-[2-(4-methoxyphenyl)sulfonyl-2-phenylethyl]oxolane-2-carboxamide
CID 110315083
N-(oxolan-2-ylmethyl)-3-(1-phenylethylsulfamoyl)benzamide
CID 109063927
2-(benzenesulfonamido)-N-(oxolan-2-ylmethyl)acetamide
CID 2942219
(3R)-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylbutanamide
CID 1122236

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (CID 9185287) is N'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is O=C(NC[C@@H]1CCCO1)C(=O)NC[C@H](c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The InChIKey is ONYGVZAXYZNAFJ-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H24N2O5S/c24-20(22-14-17-10-7-13-28-17)21(25)23-15-19(16-8-3-1-4-9-16)29(26,27)18-11-5-2-6-12-18/h1-6,8-9,11-12,17,19H,7,10,13-15H2,(H,22,24)(H,23,25)/t17-,19+/m0/s1.
What are the key properties of N'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
N'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide has a molecular weight of 416.50 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 9185287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).