3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methoxy-N-pentylsulfonylpropanamide

C24H30ClF3N2O7S — CID 68545524

IUPAC3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methoxy-N-pentylsulfonylpropanamide
SMILESCCCCCS(=O)(=O)NC(=O)C(Cc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl)OC
InChIInChI=1S/C24H30ClF3N2O7S/c1-4-5-6-11-38(32,33)30-22(31)21(35-3)12-16-7-8-18(36-10-9-34-2)14-20(16)37-23-19(25)13-17(15-29-23)24(26,27)28/h7-8,13-15,21H,4-6,9-12H2,1-3H3,(H,30,31)
InChIKeyADFCNDWZLVACPM-UHFFFAOYSA-N
MW583.03 g/mol
LogP4.76
Rot. Bonds15

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methoxy-N-pentylsulfonylpropanamide

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methoxy-N-pentylsulfonylpropanamide (PubChem CID 68545524) has the molecular formula C24H30ClF3N2O7S and a molecular weight of 583.03 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methoxy-N-pentylsulfonylpropanamide.

Molecular Properties

Compound Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methoxy-N-pentylsulfonylpropanamide
PubChem CID68545524
Molecular FormulaC24H30ClF3N2O7S
Molecular Weight583.03 g/mol
Exact Mass582.14
IUPAC Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methoxy-N-pentylsulfonylpropanamide
SMILESCCCCCS(=O)(=O)NC(=O)C(Cc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl)OC
InChIInChI=1S/C24H30ClF3N2O7S/c1-4-5-6-11-38(32,33)30-22(31)21(35-3)12-16-7-8-18(36-10-9-34-2)14-20(16)37-23-19(25)13-17(15-29-23)24(26,27)28/h7-8,13-15,21H,4-6,9-12H2,1-3H3,(H,30,31)
InChIKeyADFCNDWZLVACPM-UHFFFAOYSA-N
XLogP4.76
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.03
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methoxy-N-pentylsulfonylpropanamide?
The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methoxy-N-pentylsulfonylpropanamide (CID 68545524) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methoxy-N-pentylsulfonylpropanamide.
What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methoxy-N-pentylsulfonylpropanamide?
The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methoxy-N-pentylsulfonylpropanamide is CCCCCS(=O)(=O)NC(=O)C(Cc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl)OC.
What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methoxy-N-pentylsulfonylpropanamide?
The InChIKey is ADFCNDWZLVACPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClF3N2O7S/c1-4-5-6-11-38(32,33)30-22(31)21(35-3)12-16-7-8-18(36-10-9-34-2)14-20(16)37-23-19(25)13-17(15-29-23)24(26,27)28/h7-8,13-15,21H,4-6,9-12H2,1-3H3,(H,30,31).
What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methoxy-N-pentylsulfonylpropanamide?
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methoxy-N-pentylsulfonylpropanamide has a molecular weight of 583.03 g/mol, XLogP of 4.76, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methoxy-N-pentylsulfonylpropanamide is sourced from PubChem (CID 68545524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).