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

C21H32FN3O3S — CID 173136881

IUPAC1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]urea
SMILESO=C(NCC1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)NC1CCCCCCC1
InChIInChI=1S/C21H32FN3O3S/c22-18-10-12-20(13-11-18)29(27,28)25-14-6-7-17(16-25)15-23-21(26)24-19-8-4-2-1-3-5-9-19/h10-13,17,19H,1-9,14-16H2,(H2,23,24,26)
InChIKeyZNSIKOOJNFWEQE-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.64
Rot. Bonds5

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

1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]urea (PubChem CID 173136881) 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-3-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]urea
PubChem CID173136881
Molecular FormulaC21H32FN3O3S
Molecular Weight425.57 g/mol
Exact Mass425.21
IUPAC Name1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]urea
SMILESO=C(NCC1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)NC1CCCCCCC1
InChIInChI=1S/C21H32FN3O3S/c22-18-10-12-20(13-11-18)29(27,28)25-14-6-7-17(16-25)15-23-21(26)24-19-8-4-2-1-3-5-9-19/h10-13,17,19H,1-9,14-16H2,(H2,23,24,26)
InChIKeyZNSIKOOJNFWEQE-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methyl]-3-cyclooctylurea
CID 173136543
1-cyclohexyl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea
CID 50822758
(3S)-N-cycloheptyl-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9268767
1-cycloheptyl-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 71886089
1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl]urea
CID 173136198
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 55805767
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
CID 16614919
1-cyclopropyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 51273906
1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane
CID 173136289
(3R)-N-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40961581
N-(cyclopentylcarbamoyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 9450836
2-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methoxy]acetic acid
CID 166266451

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]urea?
The IUPAC name of 1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]urea (CID 173136881) is 1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]urea?
The canonical SMILES for 1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]urea is O=C(NCC1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)NC1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]urea?
The InChIKey is ZNSIKOOJNFWEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O3S/c22-18-10-12-20(13-11-18)29(27,28)25-14-6-7-17(16-25)15-23-21(26)24-19-8-4-2-1-3-5-9-19/h10-13,17,19H,1-9,14-16H2,(H2,23,24,26).
What are the key properties of 1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]urea?
1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]urea has a molecular weight of 425.57 g/mol, XLogP of 3.64, 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-3-yl]methyl]urea is sourced from PubChem (CID 173136881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).