N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-1-methylsulfonylpiperidin-4-amine

C20H30ClFN2O2S — CID 153338459

IUPACN-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-1-methylsulfonylpiperidin-4-amine
SMILESCS(=O)(=O)N1CCC(NCCC2CCC(c3ccc(F)cc3Cl)CC2)CC1
InChIInChI=1S/C20H30ClFN2O2S/c1-27(25,26)24-12-9-18(10-13-24)23-11-8-15-2-4-16(5-3-15)19-7-6-17(22)14-20(19)21/h6-7,14-16,18,23H,2-5,8-13H2,1H3
InChIKeyNVOZUIISVZHWGL-UHFFFAOYSA-N
MW416.99 g/mol
LogP4.16
Rot. Bonds6

About N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-1-methylsulfonylpiperidin-4-amine

N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-1-methylsulfonylpiperidin-4-amine (PubChem CID 153338459) has the molecular formula C20H30ClFN2O2S and a molecular weight of 416.99 g/mol. Its IUPAC name is N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-1-methylsulfonylpiperidin-4-amine.

Molecular Properties

Compound NameN-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-1-methylsulfonylpiperidin-4-amine
PubChem CID153338459
Molecular FormulaC20H30ClFN2O2S
Molecular Weight416.99 g/mol
Exact Mass416.17
IUPAC NameN-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-1-methylsulfonylpiperidin-4-amine
SMILESCS(=O)(=O)N1CCC(NCCC2CCC(c3ccc(F)cc3Cl)CC2)CC1
InChIInChI=1S/C20H30ClFN2O2S/c1-27(25,26)24-12-9-18(10-13-24)23-11-8-15-2-4-16(5-3-15)19-7-6-17(22)14-20(19)21/h6-7,14-16,18,23H,2-5,8-13H2,1H3
InChIKeyNVOZUIISVZHWGL-UHFFFAOYSA-N
XLogP4.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.99
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-1-methylsulfonylpiperidin-4-amine?
The IUPAC name of N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-1-methylsulfonylpiperidin-4-amine (CID 153338459) is N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-1-methylsulfonylpiperidin-4-amine.
What is the SMILES notation for N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-1-methylsulfonylpiperidin-4-amine?
The canonical SMILES for N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-1-methylsulfonylpiperidin-4-amine is CS(=O)(=O)N1CCC(NCCC2CCC(c3ccc(F)cc3Cl)CC2)CC1.
What is the InChIKey of N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-1-methylsulfonylpiperidin-4-amine?
The InChIKey is NVOZUIISVZHWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClFN2O2S/c1-27(25,26)24-12-9-18(10-13-24)23-11-8-15-2-4-16(5-3-15)19-7-6-17(22)14-20(19)21/h6-7,14-16,18,23H,2-5,8-13H2,1H3.
What are the key properties of N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-1-methylsulfonylpiperidin-4-amine?
N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-1-methylsulfonylpiperidin-4-amine has a molecular weight of 416.99 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]-1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 153338459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).