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

C18H17F3N4O3S — CID 137352875

IUPACN-(1-cyanopyrrolidin-3-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
SMILESCN(C1CCN(C#N)C1)S(=O)(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C18H17F3N4O3S/c1-24(14-8-9-25(11-14)12-22)29(26,27)16-5-3-15(4-6-16)28-17-7-2-13(10-23-17)18(19,20)21/h2-7,10,14H,8-9,11H2,1H3
InChIKeyYYIZEUYFMHUAQL-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.07
Rot. Bonds5

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

N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide (PubChem CID 137352875) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
PubChem CID137352875
Molecular FormulaC18H17F3N4O3S
Molecular Weight426.42 g/mol
Exact Mass426.10
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
SMILESCN(C1CCN(C#N)C1)S(=O)(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C18H17F3N4O3S/c1-24(14-8-9-25(11-14)12-22)29(26,27)16-5-3-15(4-6-16)28-17-7-2-13(10-23-17)18(19,20)21/h2-7,10,14H,8-9,11H2,1H3
InChIKeyYYIZEUYFMHUAQL-UHFFFAOYSA-N
XLogP3.07
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-Methoxyphenyl)sulfonyl]-4-(3-pyridylmethyl)piperazine
CID 828758
4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 809740
4-ethoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 676047
4-Ethoxy-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 741474
2-[(4-ethoxyphenyl)sulfonylamino]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 2461252
4-fluoro-N-(4-methoxybenzyl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]benzenesulfonamide
CID 2809600
N-(4-methoxybenzyl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2809787
4-ethoxy-N-(1-pyridin-3-ylethylideneamino)benzenesulfonamide
CID 5021011
N-[(1R)-1-pyridin-3-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 40673140
US11130748, Example 47
CID 129273223
US11414402, Example 19
CID 137352239
1-Methyl-4-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]sulfonyl]piperazine
CID 24982245

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide (CID 137352875) is N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide is CN(C1CCN(C#N)C1)S(=O)(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
The InChIKey is YYIZEUYFMHUAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c1-24(14-8-9-25(11-14)12-22)29(26,27)16-5-3-15(4-6-16)28-17-7-2-13(10-23-17)18(19,20)21/h2-7,10,14H,8-9,11H2,1H3.
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide has a molecular weight of 426.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide is sourced from PubChem (CID 137352875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).