4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(3-methoxypropyl)benzenesulfonamide

C16H16ClF3N2O4S — CID 3698349

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C16H16ClF3N2O4S/c1-25-8-2-7-22-27(23,24)13-5-3-12(4-6-13)26-15-14(17)9-11(10-21-15)16(18,19)20/h3-6,9-10,22H,2,7-8H2,1H3
InChIKeyZKHMWPAAYBGYRT-UHFFFAOYSA-N
MW424.83 g/mol
LogP3.86
Rot. Bonds8

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(3-methoxypropyl)benzenesulfonamide

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 3698349) has the molecular formula C16H16ClF3N2O4S and a molecular weight of 424.83 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(3-methoxypropyl)benzenesulfonamide
PubChem CID3698349
Molecular FormulaC16H16ClF3N2O4S
Molecular Weight424.83 g/mol
Exact Mass424.05
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C16H16ClF3N2O4S/c1-25-8-2-7-22-27(23,24)13-5-3-12(4-6-13)26-15-14(17)9-11(10-21-15)16(18,19)20/h3-6,9-10,22H,2,7-8H2,1H3
InChIKeyZKHMWPAAYBGYRT-UHFFFAOYSA-N
XLogP3.86
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.83
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(3-methoxypropyl)benzenesulfonamide?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(3-methoxypropyl)benzenesulfonamide (CID 3698349) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(3-methoxypropyl)benzenesulfonamide.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(3-methoxypropyl)benzenesulfonamide?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(3-methoxypropyl)benzenesulfonamide is COCCCNS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(3-methoxypropyl)benzenesulfonamide?
The InChIKey is ZKHMWPAAYBGYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2O4S/c1-25-8-2-7-22-27(23,24)13-5-3-12(4-6-13)26-15-14(17)9-11(10-21-15)16(18,19)20/h3-6,9-10,22H,2,7-8H2,1H3.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(3-methoxypropyl)benzenesulfonamide?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 424.83 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 3698349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).