N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]pentane-1-sulfonamide

C23H30ClF3N2O5S — CID 68549760

IUPACN-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]pentane-1-sulfonamide
SMILESCCCCCS(=O)(=O)NCCCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H30ClF3N2O5S/c1-3-4-5-13-35(30,31)29-10-6-7-17-8-9-19(33-12-11-32-2)15-21(17)34-22-20(24)14-18(16-28-22)23(25,26)27/h8-9,14-16,29H,3-7,10-13H2,1-2H3
InChIKeyQGJFPMMFBDQXLH-UHFFFAOYSA-N
MW539.02 g/mol
LogP5.61
Rot. Bonds15

About N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]pentane-1-sulfonamide

N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]pentane-1-sulfonamide (PubChem CID 68549760) has the molecular formula C23H30ClF3N2O5S and a molecular weight of 539.02 g/mol. Its IUPAC name is N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]pentane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]pentane-1-sulfonamide
PubChem CID68549760
Molecular FormulaC23H30ClF3N2O5S
Molecular Weight539.02 g/mol
Exact Mass538.15
IUPAC NameN-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]pentane-1-sulfonamide
SMILESCCCCCS(=O)(=O)NCCCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H30ClF3N2O5S/c1-3-4-5-13-35(30,31)29-10-6-7-17-8-9-19(33-12-11-32-2)15-21(17)34-22-20(24)14-18(16-28-22)23(25,26)27/h8-9,14-16,29H,3-7,10-13H2,1-2H3
InChIKeyQGJFPMMFBDQXLH-UHFFFAOYSA-N
XLogP5.61
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.02
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]pentane-1-sulfonamide?
The IUPAC name of N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]pentane-1-sulfonamide (CID 68549760) is N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]pentane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]pentane-1-sulfonamide?
The canonical SMILES for N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]pentane-1-sulfonamide is CCCCCS(=O)(=O)NCCCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]pentane-1-sulfonamide?
The InChIKey is QGJFPMMFBDQXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClF3N2O5S/c1-3-4-5-13-35(30,31)29-10-6-7-17-8-9-19(33-12-11-32-2)15-21(17)34-22-20(24)14-18(16-28-22)23(25,26)27/h8-9,14-16,29H,3-7,10-13H2,1-2H3.
What are the key properties of N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]pentane-1-sulfonamide?
N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]pentane-1-sulfonamide has a molecular weight of 539.02 g/mol, XLogP of 5.61, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]pentane-1-sulfonamide is sourced from PubChem (CID 68549760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).