3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propan-2-yloxyphenyl]-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide

C22H28ClF3N2O5S — CID 69110112

IUPAC3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propan-2-yloxyphenyl]-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide
SMILESCOCCN(C)S(=O)(=O)CCCc1ccc(OC(C)C)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H28ClF3N2O5S/c1-15(2)32-18-8-7-16(6-5-11-34(29,30)28(3)9-10-31-4)20(13-18)33-21-19(23)12-17(14-27-21)22(24,25)26/h7-8,12-15H,5-6,9-11H2,1-4H3
InChIKeyJFXFRCDNSKKTEA-UHFFFAOYSA-N
MW524.99 g/mol
LogP5.17
Rot. Bonds12

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propan-2-yloxyphenyl]-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propan-2-yloxyphenyl]-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide (PubChem CID 69110112) has the molecular formula C22H28ClF3N2O5S and a molecular weight of 524.99 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propan-2-yloxyphenyl]-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propan-2-yloxyphenyl]-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide
PubChem CID69110112
Molecular FormulaC22H28ClF3N2O5S
Molecular Weight524.99 g/mol
Exact Mass524.14
IUPAC Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propan-2-yloxyphenyl]-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide
SMILESCOCCN(C)S(=O)(=O)CCCc1ccc(OC(C)C)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H28ClF3N2O5S/c1-15(2)32-18-8-7-16(6-5-11-34(29,30)28(3)9-10-31-4)20(13-18)33-21-19(23)12-17(14-27-21)22(24,25)26/h7-8,12-15H,5-6,9-11H2,1-4H3
InChIKeyJFXFRCDNSKKTEA-UHFFFAOYSA-N
XLogP5.17
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.99
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propan-2-yloxyphenyl]-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide?
The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propan-2-yloxyphenyl]-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide (CID 69110112) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propan-2-yloxyphenyl]-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propan-2-yloxyphenyl]-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide?
The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propan-2-yloxyphenyl]-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide is COCCN(C)S(=O)(=O)CCCc1ccc(OC(C)C)cc1Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propan-2-yloxyphenyl]-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide?
The InChIKey is JFXFRCDNSKKTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF3N2O5S/c1-15(2)32-18-8-7-16(6-5-11-34(29,30)28(3)9-10-31-4)20(13-18)33-21-19(23)12-17(14-27-21)22(24,25)26/h7-8,12-15H,5-6,9-11H2,1-4H3.
What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propan-2-yloxyphenyl]-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide?
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propan-2-yloxyphenyl]-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide has a molecular weight of 524.99 g/mol, XLogP of 5.17, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propan-2-yloxyphenyl]-N-(2-methoxyethyl)-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 69110112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).