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

C18H17F3N4O3S — CID 129273223

IUPACN-[(1-cyanopyrrolidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
SMILESN#CN1CCC(CNS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1
InChIInChI=1S/C18H17F3N4O3S/c19-18(20,21)14-1-6-17(23-10-14)28-15-2-4-16(5-3-15)29(26,27)24-9-13-7-8-25(11-13)12-22/h1-6,10,13,24H,7-9,11H2
InChIKeyXSXXCNSCJZUFFB-UHFFFAOYSA-N
MW426.42 g/mol
LogP2.97
Rot. Bonds6

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

N-[(1-cyanopyrrolidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide (PubChem CID 129273223) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is N-[(1-cyanopyrrolidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1-cyanopyrrolidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
PubChem CID129273223
Molecular FormulaC18H17F3N4O3S
Molecular Weight426.42 g/mol
Exact Mass426.10
IUPAC NameN-[(1-cyanopyrrolidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
SMILESN#CN1CCC(CNS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1
InChIInChI=1S/C18H17F3N4O3S/c19-18(20,21)14-1-6-17(23-10-14)28-15-2-4-16(5-3-15)29(26,27)24-9-13-7-8-25(11-13)12-22/h1-6,10,13,24H,7-9,11H2
InChIKeyXSXXCNSCJZUFFB-UHFFFAOYSA-N
XLogP2.97
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.97
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 N-[(1-cyanopyrrolidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
The IUPAC name of N-[(1-cyanopyrrolidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide (CID 129273223) is N-[(1-cyanopyrrolidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide.
What is the SMILES notation for N-[(1-cyanopyrrolidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
The canonical SMILES for N-[(1-cyanopyrrolidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide is N#CN1CCC(CNS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1.
What is the InChIKey of N-[(1-cyanopyrrolidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
The InChIKey is XSXXCNSCJZUFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c19-18(20,21)14-1-6-17(23-10-14)28-15-2-4-16(5-3-15)29(26,27)24-9-13-7-8-25(11-13)12-22/h1-6,10,13,24H,7-9,11H2.
What are the key properties of N-[(1-cyanopyrrolidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
N-[(1-cyanopyrrolidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide has a molecular weight of 426.42 g/mol, XLogP of 2.97, 6 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)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide is sourced from PubChem (CID 129273223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).