N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2,4-difluorophenyl)oxamide

C21H23F2N3O4S — CID 41194125

IUPACN-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2,4-difluorophenyl)oxamide
SMILESO=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C21H23F2N3O4S/c22-15-9-10-19(18(23)14-15)25-21(28)20(27)24-12-11-16-6-4-5-13-26(16)31(29,30)17-7-2-1-3-8-17/h1-3,7-10,14,16H,4-6,11-13H2,(H,24,27)(H,25,28)/t16-/m0/s1
InChIKeyHPICNXSPVXMOKA-INIZCTEOSA-N
MW451.50 g/mol
LogP2.65
Rot. Bonds6

About N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2,4-difluorophenyl)oxamide

N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2,4-difluorophenyl)oxamide (PubChem CID 41194125) has the molecular formula C21H23F2N3O4S and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2,4-difluorophenyl)oxamide.

Molecular Properties

Compound NameN-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2,4-difluorophenyl)oxamide
PubChem CID41194125
Molecular FormulaC21H23F2N3O4S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC NameN-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2,4-difluorophenyl)oxamide
SMILESO=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C21H23F2N3O4S/c22-15-9-10-19(18(23)14-15)25-21(28)20(27)24-12-11-16-6-4-5-13-26(16)31(29,30)17-7-2-1-3-8-17/h1-3,7-10,14,16H,4-6,11-13H2,(H,24,27)(H,25,28)/t16-/m0/s1
InChIKeyHPICNXSPVXMOKA-INIZCTEOSA-N
XLogP2.65
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.65
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-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2-fluorophenyl)oxamide
CID 41194113
N'-(2,4-difluorophenyl)-N-[2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41196507
N-[2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(4-fluorophenyl)oxamide
CID 41194131
N'-(2,4-difluorophenyl)-N-[2-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574423
N-[2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2-methoxyphenyl)oxamide
CID 41194254
N'-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N-methyloxamide
CID 7280249
N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-[2-(4-fluorophenyl)ethyl]oxamide
CID 18574278
N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-methoxyphenyl)oxamide
CID 16829692
N'-(2-fluorophenyl)-N-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195135
N'-(2-fluorophenyl)-N-[2-[(2R)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195131
N'-(2-fluorophenyl)-N-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 16829719
N'-(4-fluorophenyl)-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194512

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2,4-difluorophenyl)oxamide?
The IUPAC name of N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2,4-difluorophenyl)oxamide (CID 41194125) is N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2,4-difluorophenyl)oxamide.
What is the SMILES notation for N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2,4-difluorophenyl)oxamide?
The canonical SMILES for N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2,4-difluorophenyl)oxamide is O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2,4-difluorophenyl)oxamide?
The InChIKey is HPICNXSPVXMOKA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23F2N3O4S/c22-15-9-10-19(18(23)14-15)25-21(28)20(27)24-12-11-16-6-4-5-13-26(16)31(29,30)17-7-2-1-3-8-17/h1-3,7-10,14,16H,4-6,11-13H2,(H,24,27)(H,25,28)/t16-/m0/s1.
What are the key properties of N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2,4-difluorophenyl)oxamide?
N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2,4-difluorophenyl)oxamide has a molecular weight of 451.50 g/mol, XLogP of 2.65, 6 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'-(2,4-difluorophenyl)oxamide is sourced from PubChem (CID 41194125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).