1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl]urea

C21H32FN3O3S — CID 173136198

IUPAC1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl]urea
SMILESO=C(NCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)NC1CCCCCCC1
InChIInChI=1S/C21H32FN3O3S/c22-17-11-13-20(14-12-17)29(27,28)25-15-7-6-10-19(25)16-23-21(26)24-18-8-4-2-1-3-5-9-18/h11-14,18-19H,1-10,15-16H2,(H2,23,24,26)
InChIKeyJTUURKRWPMPUAB-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.78
Rot. Bonds5

About 1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl]urea

1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl]urea (PubChem CID 173136198) has the molecular formula C21H32FN3O3S and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl]urea
PubChem CID173136198
Molecular FormulaC21H32FN3O3S
Molecular Weight425.57 g/mol
Exact Mass425.21
IUPAC Name1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl]urea
SMILESO=C(NCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)NC1CCCCCCC1
InChIInChI=1S/C21H32FN3O3S/c22-17-11-13-20(14-12-17)29(27,28)25-15-7-6-10-19(25)16-23-21(26)24-18-8-4-2-1-3-5-9-18/h11-14,18-19H,1-10,15-16H2,(H2,23,24,26)
InChIKeyJTUURKRWPMPUAB-UHFFFAOYSA-N
XLogP3.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]urea
CID 173136881
(2S)-N-cyclopentyl-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865510
1-cyclohexyl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea
CID 50822758
N'-cyclopentyl-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286154
N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-cyclopentyloxamide
CID 18574773
1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 7280389
N-(4-fluorophenyl)-2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]acetamide
CID 42065315
N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-hydroxyethyl)oxamide
CID 16822634
N'-cyclopentyl-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18561570
2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-N-cycloheptylacetamide
CID 42065160
N-[[1-(4-fluoro-3-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide
CID 173136001
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 1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl]urea?
The IUPAC name of 1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl]urea (CID 173136198) is 1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl]urea.
What is the SMILES notation for 1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl]urea?
The canonical SMILES for 1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl]urea is O=C(NCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)NC1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl]urea?
The InChIKey is JTUURKRWPMPUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O3S/c22-17-11-13-20(14-12-17)29(27,28)25-15-7-6-10-19(25)16-23-21(26)24-18-8-4-2-1-3-5-9-18/h11-14,18-19H,1-10,15-16H2,(H2,23,24,26).
What are the key properties of 1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl]urea?
1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl]urea has a molecular weight of 425.57 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl]urea is sourced from PubChem (CID 173136198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).