N-[4-(4-cyclohexylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide

C26H27F3N2O3S — CID 10118038

IUPACN-[4-(4-cyclohexylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1ccc(Oc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C26H27F3N2O3S/c27-26(28,29)19-35(32,33)31(18-20-5-4-16-30-17-20)23-10-14-25(15-11-23)34-24-12-8-22(9-13-24)21-6-2-1-3-7-21/h4-5,8-17,21H,1-3,6-7,18-19H2
InChIKeyCWOQEAARMJRNHX-UHFFFAOYSA-N
MW504.57 g/mol
LogP6.82
Rot. Bonds8

About N-[4-(4-cyclohexylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide

N-[4-(4-cyclohexylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide (PubChem CID 10118038) has the molecular formula C26H27F3N2O3S and a molecular weight of 504.57 g/mol. Its IUPAC name is N-[4-(4-cyclohexylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-cyclohexylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide
PubChem CID10118038
Molecular FormulaC26H27F3N2O3S
Molecular Weight504.57 g/mol
Exact Mass504.17
IUPAC NameN-[4-(4-cyclohexylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1ccc(Oc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C26H27F3N2O3S/c27-26(28,29)19-35(32,33)31(18-20-5-4-16-30-17-20)23-10-14-25(15-11-23)34-24-12-8-22(9-13-24)21-6-2-1-3-7-21/h4-5,8-17,21H,1-3,6-7,18-19H2
InChIKeyCWOQEAARMJRNHX-UHFFFAOYSA-N
XLogP6.82
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyclohexylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The IUPAC name of N-[4-(4-cyclohexylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide (CID 10118038) is N-[4-(4-cyclohexylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide.
What is the SMILES notation for N-[4-(4-cyclohexylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The canonical SMILES for N-[4-(4-cyclohexylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide is O=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1ccc(Oc2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of N-[4-(4-cyclohexylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The InChIKey is CWOQEAARMJRNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O3S/c27-26(28,29)19-35(32,33)31(18-20-5-4-16-30-17-20)23-10-14-25(15-11-23)34-24-12-8-22(9-13-24)21-6-2-1-3-7-21/h4-5,8-17,21H,1-3,6-7,18-19H2.
What are the key properties of N-[4-(4-cyclohexylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
N-[4-(4-cyclohexylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide has a molecular weight of 504.57 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyclohexylphenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 10118038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).