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

C17H15F3N4O3S — CID 137352239

IUPACN-(1-cyanopyrrolidin-3-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
SMILESN#CN1CCC(NS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1
InChIInChI=1S/C17H15F3N4O3S/c18-17(19,20)12-1-6-16(22-9-12)27-14-2-4-15(5-3-14)28(25,26)23-13-7-8-24(10-13)11-21/h1-6,9,13,23H,7-8,10H2
InChIKeyKWAQJZBRETZPOX-UHFFFAOYSA-N
MW412.39 g/mol
LogP2.73
Rot. Bonds5

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

N-(1-cyanopyrrolidin-3-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide (PubChem CID 137352239) has the molecular formula C17H15F3N4O3S and a molecular weight of 412.39 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
PubChem CID137352239
Molecular FormulaC17H15F3N4O3S
Molecular Weight412.39 g/mol
Exact Mass412.08
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
SMILESN#CN1CCC(NS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1
InChIInChI=1S/C17H15F3N4O3S/c18-17(19,20)12-1-6-16(22-9-12)27-14-2-4-15(5-3-14)28(25,26)23-13-7-8-24(10-13)11-21/h1-6,9,13,23H,7-8,10H2
InChIKeyKWAQJZBRETZPOX-UHFFFAOYSA-N
XLogP2.73
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 52.73
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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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
4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}-N-isopropylbenzenesulfonamide
CID 1471207
2-[(4-ethoxyphenyl)sulfonylamino]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 2461252
4-methoxy-N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}benzenesulfonamide
CID 16189549
N-(2-pyridin-2-ylethyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 2738794
4-((3-Chloro-5-(trifluoromethyl)-2-pyridinyl)oxy)-N-(3-(dimethylamino)propyl)benzenesulfonamide
CID 3835354
N-[(1R)-1-pyridin-3-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 40673140
US11130748, Example 47
CID 129273223
US11414402, Example 25
CID 137352875

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide (CID 137352239) is N-(1-cyanopyrrolidin-3-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide is N#CN1CCC(NS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
The InChIKey is KWAQJZBRETZPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3S/c18-17(19,20)12-1-6-16(22-9-12)27-14-2-4-15(5-3-14)28(25,26)23-13-7-8-24(10-13)11-21/h1-6,9,13,23H,7-8,10H2.
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
N-(1-cyanopyrrolidin-3-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide has a molecular weight of 412.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide is sourced from PubChem (CID 137352239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).