N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide

C21H30FN3O5S — CID 18574556

IUPACN-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide
SMILESCc1cc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCC2CCCO2)ccc1F
InChIInChI=1S/C21H30FN3O5S/c1-15-13-18(7-8-19(15)22)31(28,29)25-11-3-2-5-16(25)9-10-23-20(26)21(27)24-14-17-6-4-12-30-17/h7-8,13,16-17H,2-6,9-12,14H2,1H3,(H,23,26)(H,24,27)
InChIKeyBAOFHKVPARAGNM-UHFFFAOYSA-N
MW455.55 g/mol
LogP1.48
Rot. Bonds7

About N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide

N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide (PubChem CID 18574556) has the molecular formula C21H30FN3O5S and a molecular weight of 455.55 g/mol. Its IUPAC name is N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide
PubChem CID18574556
Molecular FormulaC21H30FN3O5S
Molecular Weight455.55 g/mol
Exact Mass455.19
IUPAC NameN-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide
SMILESCc1cc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCC2CCCO2)ccc1F
InChIInChI=1S/C21H30FN3O5S/c1-15-13-18(7-8-19(15)22)31(28,29)25-11-3-2-5-16(25)9-10-23-20(26)21(27)24-14-17-6-4-12-30-17/h7-8,13,16-17H,2-6,9-12,14H2,1H3,(H,23,26)(H,24,27)
InChIKeyBAOFHKVPARAGNM-UHFFFAOYSA-N
XLogP1.48
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 51.48
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-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7280185
N-[2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-methylpropyl)oxamide
CID 11893493
N-[2-[(2R)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41196643
N'-[[(2R)-oxolan-2-yl]methyl]-N-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 124836607
N'-(2,4-difluorophenyl)-N-[2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41196507
N'-(2,4-dimethylphenyl)-N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574574
N-[2-[(2R)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-[(4-methoxyphenyl)methyl]oxamide
CID 41196462
N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-fluorophenyl)oxamide
CID 18574554
N-[2-[(2R)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 41184462
N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-methyloxamide
CID 7032477
N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 7207074
N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 124761252

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide?
The IUPAC name of N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide (CID 18574556) is N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide.
What is the SMILES notation for N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide?
The canonical SMILES for N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide is Cc1cc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCC2CCCO2)ccc1F.
What is the InChIKey of N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide?
The InChIKey is BAOFHKVPARAGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O5S/c1-15-13-18(7-8-19(15)22)31(28,29)25-11-3-2-5-16(25)9-10-23-20(26)21(27)24-14-17-6-4-12-30-17/h7-8,13,16-17H,2-6,9-12,14H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide?
N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide has a molecular weight of 455.55 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide is sourced from PubChem (CID 18574556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).