2-[(1-cyanopyrrolidin-3-yl)methyl]-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide

C19H19F3N4O3S — CID 175357677

IUPAC2-[(1-cyanopyrrolidin-3-yl)methyl]-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1CC1CCN(C#N)C1
InChIInChI=1S/C19H19F3N4O3S/c1-24-30(27,28)17-4-3-16(9-14(17)8-13-6-7-26(11-13)12-23)29-18-5-2-15(10-25-18)19(20,21)22/h2-5,9-10,13,24H,6-8,11H2,1H3
InChIKeyLEHDKPRNESXQJX-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.15
Rot. Bonds6

About 2-[(1-cyanopyrrolidin-3-yl)methyl]-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide

2-[(1-cyanopyrrolidin-3-yl)methyl]-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide (PubChem CID 175357677) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-[(1-cyanopyrrolidin-3-yl)methyl]-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide.

Molecular Properties

Compound Name2-[(1-cyanopyrrolidin-3-yl)methyl]-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
PubChem CID175357677
Molecular FormulaC19H19F3N4O3S
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC Name2-[(1-cyanopyrrolidin-3-yl)methyl]-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1CC1CCN(C#N)C1
InChIInChI=1S/C19H19F3N4O3S/c1-24-30(27,28)17-4-3-16(9-14(17)8-13-6-7-26(11-13)12-23)29-18-5-2-15(10-25-18)19(20,21)22/h2-5,9-10,13,24H,6-8,11H2,1H3
InChIKeyLEHDKPRNESXQJX-UHFFFAOYSA-N
XLogP3.15
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyanopyrrolidin-3-yl)methyl]-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
The IUPAC name of 2-[(1-cyanopyrrolidin-3-yl)methyl]-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide (CID 175357677) is 2-[(1-cyanopyrrolidin-3-yl)methyl]-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide.
What is the SMILES notation for 2-[(1-cyanopyrrolidin-3-yl)methyl]-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
The canonical SMILES for 2-[(1-cyanopyrrolidin-3-yl)methyl]-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide is CNS(=O)(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1CC1CCN(C#N)C1.
What is the InChIKey of 2-[(1-cyanopyrrolidin-3-yl)methyl]-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
The InChIKey is LEHDKPRNESXQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3S/c1-24-30(27,28)17-4-3-16(9-14(17)8-13-6-7-26(11-13)12-23)29-18-5-2-15(10-25-18)19(20,21)22/h2-5,9-10,13,24H,6-8,11H2,1H3.
What are the key properties of 2-[(1-cyanopyrrolidin-3-yl)methyl]-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
2-[(1-cyanopyrrolidin-3-yl)methyl]-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide has a molecular weight of 440.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyanopyrrolidin-3-yl)methyl]-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide is sourced from PubChem (CID 175357677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).