5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzenesulfonamide

C22H20F3N3O3S — CID 166004444

IUPAC5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C22H20F3N3O3S/c23-22(24,25)17-7-9-21(27-13-17)31-18-10-11-28(14-18)19-8-6-16(12-20(19)32(26,29)30)15-4-2-1-3-5-15/h1-9,12-13,18H,10-11,14H2,(H2,26,29,30)/t18-/m1/s1
InChIKeyNSTGFJBKPZUQIY-GOSISDBHSA-N
MW463.48 g/mol
LogP4.07
Rot. Bonds5

About 5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzenesulfonamide

5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzenesulfonamide (PubChem CID 166004444) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol. Its IUPAC name is 5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzenesulfonamide
PubChem CID166004444
Molecular FormulaC22H20F3N3O3S
Molecular Weight463.48 g/mol
Exact Mass463.12
IUPAC Name5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C22H20F3N3O3S/c23-22(24,25)17-7-9-21(27-13-17)31-18-10-11-28(14-18)19-8-6-16(12-20(19)32(26,29)30)15-4-2-1-3-5-15/h1-9,12-13,18H,10-11,14H2,(H2,26,29,30)/t18-/m1/s1
InChIKeyNSTGFJBKPZUQIY-GOSISDBHSA-N
XLogP4.07
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzenesulfonamide (CID 166004444) is 5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzenesulfonamide is NS(=O)(=O)c1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is NSTGFJBKPZUQIY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c23-22(24,25)17-7-9-21(27-13-17)31-18-10-11-28(14-18)19-8-6-16(12-20(19)32(26,29)30)15-4-2-1-3-5-15/h1-9,12-13,18H,10-11,14H2,(H2,26,29,30)/t18-/m1/s1.
What are the key properties of 5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzenesulfonamide?
5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 463.48 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 166004444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).