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

C17H19ClF3N3O3S — CID 3835354

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(dimethylamino)propyl]benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C17H19ClF3N3O3S/c1-24(2)9-3-8-23-28(25,26)14-6-4-13(5-7-14)27-16-15(18)10-12(11-22-16)17(19,20)21/h4-7,10-11,23H,3,8-9H2,1-2H3
InChIKeyDVXFIGSTXDVTMY-UHFFFAOYSA-N
MW437.87 g/mol
LogP3.78
Rot. Bonds8

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

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(dimethylamino)propyl]benzenesulfonamide (PubChem CID 3835354) has the molecular formula C17H19ClF3N3O3S and a molecular weight of 437.87 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(dimethylamino)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(dimethylamino)propyl]benzenesulfonamide
PubChem CID3835354
Molecular FormulaC17H19ClF3N3O3S
Molecular Weight437.87 g/mol
Exact Mass437.08
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(dimethylamino)propyl]benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C17H19ClF3N3O3S/c1-24(2)9-3-8-23-28(25,26)14-6-4-13(5-7-14)27-16-15(18)10-12(11-22-16)17(19,20)21/h4-7,10-11,23H,3,8-9H2,1-2H3
InChIKeyDVXFIGSTXDVTMY-UHFFFAOYSA-N
XLogP3.78
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.87
LogP ≤ 53.78
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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Related Compounds

4-chloro-3-ethoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 2240759
4-Ethoxy-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 741474
3-Chloro-4-methoxy-N-pyridin-4-ylmethyl-benzenesulfonamide
CID 974271
4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}-N-isopropylbenzenesulfonamide
CID 1471207
4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 1471186
4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}-N-propylbenzenesulfonamide
CID 4353061
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-pentylsulfonylpropanamide
CID 70681370
N-[(1R)-1-pyridin-3-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 40673140
US11130748, Example 47
CID 129273223
US11414402, Example 19
CID 137352239
2,5-Dichloro-4-ethoxy-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 1094927
4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy-N-phenylbenzenesulfonamide
CID 1471205

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(dimethylamino)propyl]benzenesulfonamide?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(dimethylamino)propyl]benzenesulfonamide (CID 3835354) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(dimethylamino)propyl]benzenesulfonamide.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(dimethylamino)propyl]benzenesulfonamide?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(dimethylamino)propyl]benzenesulfonamide is CN(C)CCCNS(=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-(dimethylamino)propyl]benzenesulfonamide?
The InChIKey is DVXFIGSTXDVTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3O3S/c1-24(2)9-3-8-23-28(25,26)14-6-4-13(5-7-14)27-16-15(18)10-12(11-22-16)17(19,20)21/h4-7,10-11,23H,3,8-9H2,1-2H3.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(dimethylamino)propyl]benzenesulfonamide?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(dimethylamino)propyl]benzenesulfonamide has a molecular weight of 437.87 g/mol, XLogP of 3.78, 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-(dimethylamino)propyl]benzenesulfonamide is sourced from PubChem (CID 3835354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).