1-cyclohexyl-3-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea

C21H32FN3O3S — CID 18574617

IUPAC1-cyclohexyl-3-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCCC1CCNC(=O)NC1CCCCC1
InChIInChI=1S/C21H32FN3O3S/c1-16-15-17(22)10-11-20(16)29(27,28)25-14-6-5-9-19(25)12-13-23-21(26)24-18-7-3-2-4-8-18/h10-11,15,18-19H,2-9,12-14H2,1H3,(H2,23,24,26)
InChIKeyAPVWULVEZMNDID-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.70
Rot. Bonds6

About 1-cyclohexyl-3-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea

1-cyclohexyl-3-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea (PubChem CID 18574617) has the molecular formula C21H32FN3O3S and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea
PubChem CID18574617
Molecular FormulaC21H32FN3O3S
Molecular Weight425.57 g/mol
Exact Mass425.21
IUPAC Name1-cyclohexyl-3-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCCC1CCNC(=O)NC1CCCCC1
InChIInChI=1S/C21H32FN3O3S/c1-16-15-17(22)10-11-20(16)29(27,28)25-14-6-5-9-19(25)12-13-23-21(26)24-18-7-3-2-4-8-18/h10-11,15,18-19H,2-9,12-14H2,1H3,(H2,23,24,26)
InChIKeyAPVWULVEZMNDID-UHFFFAOYSA-N
XLogP3.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea?
The IUPAC name of 1-cyclohexyl-3-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea (CID 18574617) is 1-cyclohexyl-3-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea is Cc1cc(F)ccc1S(=O)(=O)N1CCCCC1CCNC(=O)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea?
The InChIKey is APVWULVEZMNDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O3S/c1-16-15-17(22)10-11-20(16)29(27,28)25-14-6-5-9-19(25)12-13-23-21(26)24-18-7-3-2-4-8-18/h10-11,15,18-19H,2-9,12-14H2,1H3,(H2,23,24,26).
What are the key properties of 1-cyclohexyl-3-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea?
1-cyclohexyl-3-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea has a molecular weight of 425.57 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea is sourced from PubChem (CID 18574617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).