3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-(2,4-difluorophenoxy)pyridine

C24H31F2NO3S — CID 160960084

IUPAC3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-(2,4-difluorophenoxy)pyridine
SMILESCC(C)(C)S(=O)(=O)CC1CCC(CCc2cccnc2Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C24H31F2NO3S/c1-24(2,3)31(28,29)16-18-8-6-17(7-9-18)10-11-19-5-4-14-27-23(19)30-22-13-12-20(25)15-21(22)26/h4-5,12-15,17-18H,6-11,16H2,1-3H3
InChIKeyYPLQQZYNSONCHI-UHFFFAOYSA-N
MW451.58 g/mol
LogP6.10
Rot. Bonds7

About 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-(2,4-difluorophenoxy)pyridine

3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-(2,4-difluorophenoxy)pyridine (PubChem CID 160960084) has the molecular formula C24H31F2NO3S and a molecular weight of 451.58 g/mol. Its IUPAC name is 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-(2,4-difluorophenoxy)pyridine.

Molecular Properties

Compound Name3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-(2,4-difluorophenoxy)pyridine
PubChem CID160960084
Molecular FormulaC24H31F2NO3S
Molecular Weight451.58 g/mol
Exact Mass451.20
IUPAC Name3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-(2,4-difluorophenoxy)pyridine
SMILESCC(C)(C)S(=O)(=O)CC1CCC(CCc2cccnc2Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C24H31F2NO3S/c1-24(2,3)31(28,29)16-18-8-6-17(7-9-18)10-11-19-5-4-14-27-23(19)30-22-13-12-20(25)15-21(22)26/h4-5,12-15,17-18H,6-11,16H2,1-3H3
InChIKeyYPLQQZYNSONCHI-UHFFFAOYSA-N
XLogP6.10
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.58
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-(2,4-difluorophenoxy)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-(2,4-difluorophenoxy)pyridine?
The IUPAC name of 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-(2,4-difluorophenoxy)pyridine (CID 160960084) is 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-(2,4-difluorophenoxy)pyridine.
What is the SMILES notation for 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-(2,4-difluorophenoxy)pyridine?
The canonical SMILES for 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-(2,4-difluorophenoxy)pyridine is CC(C)(C)S(=O)(=O)CC1CCC(CCc2cccnc2Oc2ccc(F)cc2F)CC1.
What is the InChIKey of 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-(2,4-difluorophenoxy)pyridine?
The InChIKey is YPLQQZYNSONCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2NO3S/c1-24(2,3)31(28,29)16-18-8-6-17(7-9-18)10-11-19-5-4-14-27-23(19)30-22-13-12-20(25)15-21(22)26/h4-5,12-15,17-18H,6-11,16H2,1-3H3.
What are the key properties of 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-(2,4-difluorophenoxy)pyridine?
3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-(2,4-difluorophenoxy)pyridine has a molecular weight of 451.58 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2-(2,4-difluorophenoxy)pyridine is sourced from PubChem (CID 160960084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).