N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide

C21H26FN3O5S — CID 41197026

IUPACN-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)NCc1ccco1
InChIInChI=1S/C21H26FN3O5S/c1-15-13-16(22)7-8-19(15)31(28,29)25-11-3-2-5-17(25)9-10-23-20(26)21(27)24-14-18-6-4-12-30-18/h4,6-8,12-13,17H,2-3,5,9-11,14H2,1H3,(H,23,26)(H,24,27)/t17-/m0/s1
InChIKeyLUWQFSMCSXGOGS-KRWDZBQOSA-N
MW451.52 g/mol
LogP2.09
Rot. Bonds7

About N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide

N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide (PubChem CID 41197026) has the molecular formula C21H26FN3O5S and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide
PubChem CID41197026
Molecular FormulaC21H26FN3O5S
Molecular Weight451.52 g/mol
Exact Mass451.16
IUPAC NameN-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)NCc1ccco1
InChIInChI=1S/C21H26FN3O5S/c1-15-13-16(22)7-8-19(15)31(28,29)25-11-3-2-5-17(25)9-10-23-20(26)21(27)24-14-18-6-4-12-30-18/h4,6-8,12-13,17H,2-3,5,9-11,14H2,1H3,(H,23,26)(H,24,27)/t17-/m0/s1
InChIKeyLUWQFSMCSXGOGS-KRWDZBQOSA-N
XLogP2.09
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.09
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'-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-methyloxamide
CID 18574628
N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-phenylethyl)oxamide
CID 41197046
N'-[2-(dimethylamino)ethyl]-N-[2-[(2R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41196962
N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(4-fluorophenyl)oxamide
CID 41196991
N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide
CID 27280033
N'-(2,3-dimethylphenyl)-N-[2-[(2R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41197054
N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-methoxyphenyl)oxamide
CID 41197061
N-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(4-methoxyphenyl)oxamide
CID 16829816
N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(furan-2-ylmethyl)oxamide
CID 7286483
1-[2-[(2R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-(3-methylphenyl)urea
CID 41197033
N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 18574361
N-[2-[(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-[(2-fluorophenyl)methyl]oxamide
CID 41196897

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide?
The IUPAC name of N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide (CID 41197026) is N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide.
What is the SMILES notation for N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide?
The canonical SMILES for N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide is Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)NCc1ccco1.
What is the InChIKey of N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide?
The InChIKey is LUWQFSMCSXGOGS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26FN3O5S/c1-15-13-16(22)7-8-19(15)31(28,29)25-11-3-2-5-17(25)9-10-23-20(26)21(27)24-14-18-6-4-12-30-18/h4,6-8,12-13,17H,2-3,5,9-11,14H2,1H3,(H,23,26)(H,24,27)/t17-/m0/s1.
What are the key properties of N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide?
N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide has a molecular weight of 451.52 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide is sourced from PubChem (CID 41197026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).