1-cyclooctyl-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea

C16H31N3O3S — CID 166225966

IUPAC1-cyclooctyl-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea
SMILESCC1CN(S(C)(=O)=O)CCC1NC(=O)NC1CCCCCCC1
InChIInChI=1S/C16H31N3O3S/c1-13-12-19(23(2,21)22)11-10-15(13)18-16(20)17-14-8-6-4-3-5-7-9-14/h13-15H,3-12H2,1-2H3,(H2,17,18,20)
InChIKeyCIRVUCOUGHJFIT-UHFFFAOYSA-N
MW345.51 g/mol
LogP2.07
Rot. Bonds3

About 1-cyclooctyl-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea

1-cyclooctyl-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 166225966) has the molecular formula C16H31N3O3S and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-cyclooctyl-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-cyclooctyl-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea
PubChem CID166225966
Molecular FormulaC16H31N3O3S
Molecular Weight345.51 g/mol
Exact Mass345.21
IUPAC Name1-cyclooctyl-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea
SMILESCC1CN(S(C)(=O)=O)CCC1NC(=O)NC1CCCCCCC1
InChIInChI=1S/C16H31N3O3S/c1-13-12-19(23(2,21)22)11-10-15(13)18-16(20)17-14-8-6-4-3-5-7-9-14/h13-15H,3-12H2,1-2H3,(H2,17,18,20)
InChIKeyCIRVUCOUGHJFIT-UHFFFAOYSA-N
XLogP2.07
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94211342
N,3-dimethyl-1-methylsulfonylpiperidin-4-amine
CID 114449186
1-[2-(aminomethyl)cyclohexyl]-3-(1-methylsulfonylpiperidin-3-yl)urea
CID 167830744
N-cycloheptyl-1-methylsulfonylpiperidine-4-carboxamide
CID 774769
(3S)-N-cyclopentyl-1-methylsulfonylpiperidine-3-carboxamide
CID 6938499
1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 86992837
1-cyclobutyl-3-cyclohexylurea
CID 17217147
1-[(1R,2R)-2-methylcyclopentyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea
CID 95312621
4-[(1,3-dimethylpiperidin-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 114505373
1-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea
CID 95133776
2-cyclohexyl-N-(1-methylsulfonylpiperidin-3-yl)pyrrolidine-1-carboxamide
CID 47766349
1-(1-methylsulfonylpiperidin-3-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 47765775

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 1-cyclooctyl-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea (CID 166225966) is 1-cyclooctyl-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 1-cyclooctyl-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 1-cyclooctyl-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea is CC1CN(S(C)(=O)=O)CCC1NC(=O)NC1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is CIRVUCOUGHJFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3S/c1-13-12-19(23(2,21)22)11-10-15(13)18-16(20)17-14-8-6-4-3-5-7-9-14/h13-15H,3-12H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-cyclooctyl-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea?
1-cyclooctyl-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 345.51 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 166225966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).