N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-benzyloxamide

C22H27N3O4S — CID 41193896

IUPACN-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-benzyloxamide
SMILESO=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C22H27N3O4S/c26-21(22(27)24-17-18-9-3-1-4-10-18)23-15-14-19-11-7-8-16-25(19)30(28,29)20-12-5-2-6-13-20/h1-6,9-10,12-13,19H,7-8,11,14-17H2,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyPYGRYBFPQCKKRM-IBGZPJMESA-N
MW429.54 g/mol
LogP2.05
Rot. Bonds7

About N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-benzyloxamide

N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-benzyloxamide (PubChem CID 41193896) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-benzyloxamide.

Molecular Properties

Compound NameN-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-benzyloxamide
PubChem CID41193896
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-benzyloxamide
SMILESO=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C22H27N3O4S/c26-21(22(27)24-17-18-9-3-1-4-10-18)23-15-14-19-11-7-8-16-25(19)30(28,29)20-12-5-2-6-13-20/h1-6,9-10,12-13,19H,7-8,11,14-17H2,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyPYGRYBFPQCKKRM-IBGZPJMESA-N
XLogP2.05
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-benzyl-N-[2-[(2R)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195957
N'-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N-methyloxamide
CID 7280249
N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-[(3-methoxyphenyl)methyl]oxamide
CID 41194152
N-[2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-[(3-methoxyphenyl)methyl]oxamide
CID 41194156
N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 18574283
N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-[2-(4-fluorophenyl)ethyl]oxamide
CID 18574278
N'-[(4-chlorophenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574366
N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7280185
N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 41184438
N-[2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(4-fluorophenyl)oxamide
CID 41194131
N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2-fluorophenyl)oxamide
CID 41194113
1-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-3-phenylurea
CID 7280148

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-benzyloxamide?
The IUPAC name of N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-benzyloxamide (CID 41193896) is N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-benzyloxamide.
What is the SMILES notation for N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-benzyloxamide?
The canonical SMILES for N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-benzyloxamide is O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-benzyloxamide?
The InChIKey is PYGRYBFPQCKKRM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N3O4S/c26-21(22(27)24-17-18-9-3-1-4-10-18)23-15-14-19-11-7-8-16-25(19)30(28,29)20-12-5-2-6-13-20/h1-6,9-10,12-13,19H,7-8,11,14-17H2,(H,23,26)(H,24,27)/t19-/m0/s1.
What are the key properties of N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-benzyloxamide?
N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-benzyloxamide has a molecular weight of 429.54 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-benzyloxamide is sourced from PubChem (CID 41193896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).