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

C19H18F3N3O4S — CID 172888572

IUPACN-[(1-prop-2-enoylazetidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
SMILESC=CC(=O)N1CC(CNS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1
InChIInChI=1S/C19H18F3N3O4S/c1-2-18(26)25-11-13(12-25)9-24-30(27,28)16-6-4-15(5-7-16)29-17-8-3-14(10-23-17)19(20,21)22/h2-8,10,13,24H,1,9,11-12H2
InChIKeyRYIUEEHAZVGEIT-UHFFFAOYSA-N
MW441.43 g/mol
LogP2.82
Rot. Bonds7

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

N-[(1-prop-2-enoylazetidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide (PubChem CID 172888572) has the molecular formula C19H18F3N3O4S and a molecular weight of 441.43 g/mol. Its IUPAC name is N-[(1-prop-2-enoylazetidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1-prop-2-enoylazetidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
PubChem CID172888572
Molecular FormulaC19H18F3N3O4S
Molecular Weight441.43 g/mol
Exact Mass441.10
IUPAC NameN-[(1-prop-2-enoylazetidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
SMILESC=CC(=O)N1CC(CNS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1
InChIInChI=1S/C19H18F3N3O4S/c1-2-18(26)25-11-13(12-25)9-24-30(27,28)16-6-4-15(5-7-16)29-17-8-3-14(10-23-17)19(20,21)22/h2-8,10,13,24H,1,9,11-12H2
InChIKeyRYIUEEHAZVGEIT-UHFFFAOYSA-N
XLogP2.82
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129983
[4-(methylaminomethyl)piperidin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 119546141
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
CID 99771190
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(hydroxymethyl)piperidine-1-carboxylate
CID 23636024
tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 66559419
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
pyrrolidin-1-yl-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 78824899
1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100977
methyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]acetate
CID 139703755
2-(cyclopropylmethylamino)-N-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]acetamide;dihydrochloride
CID 119878541
2-(1-prop-2-enoylazetidin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 166420285
4-methyl-N-[[(3R)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-3-yl]methyl]benzenesulfonamide
CID 52522285

Frequently Asked Questions

What is the IUPAC name of N-[(1-prop-2-enoylazetidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
The IUPAC name of N-[(1-prop-2-enoylazetidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide (CID 172888572) is N-[(1-prop-2-enoylazetidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide.
What is the SMILES notation for N-[(1-prop-2-enoylazetidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
The canonical SMILES for N-[(1-prop-2-enoylazetidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide is C=CC(=O)N1CC(CNS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1.
What is the InChIKey of N-[(1-prop-2-enoylazetidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
The InChIKey is RYIUEEHAZVGEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4S/c1-2-18(26)25-11-13(12-25)9-24-30(27,28)16-6-4-15(5-7-16)29-17-8-3-14(10-23-17)19(20,21)22/h2-8,10,13,24H,1,9,11-12H2.
What are the key properties of N-[(1-prop-2-enoylazetidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide?
N-[(1-prop-2-enoylazetidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide has a molecular weight of 441.43 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-prop-2-enoylazetidin-3-yl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide is sourced from PubChem (CID 172888572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).