[1-amino-2-[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-yl]-2-oxoethylidene]-(3-bromo-4-fluorophenyl)azanium

C20H21BrF2N3O3S+ — CID 145256956

IUPAC[1-amino-2-[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-yl]-2-oxoethylidene]-(3-bromo-4-fluorophenyl)azanium
SMILESCS(=O)(=O)c1ccc(N2CCC(C(=O)/C(N)=[NH+]/c3ccc(F)c(Br)c3)CC2)c(F)c1
InChIInChI=1S/C20H20BrF2N3O3S/c1-30(28,29)14-3-5-18(17(23)11-14)26-8-6-12(7-9-26)19(27)20(24)25-13-2-4-16(22)15(21)10-13/h2-5,10-12H,6-9H2,1H3,(H2,24,25)/p+1
InChIKeyGUOKWVQEAHYSTO-UHFFFAOYSA-O
MW501.37 g/mol
LogP1.69
Rot. Bonds5

About [1-amino-2-[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-yl]-2-oxoethylidene]-(3-bromo-4-fluorophenyl)azanium

[1-amino-2-[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-yl]-2-oxoethylidene]-(3-bromo-4-fluorophenyl)azanium (PubChem CID 145256956) has the molecular formula C20H21BrF2N3O3S+ and a molecular weight of 501.37 g/mol. Its IUPAC name is [1-amino-2-[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-yl]-2-oxoethylidene]-(3-bromo-4-fluorophenyl)azanium.

Molecular Properties

Compound Name[1-amino-2-[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-yl]-2-oxoethylidene]-(3-bromo-4-fluorophenyl)azanium
PubChem CID145256956
Molecular FormulaC20H21BrF2N3O3S+
Molecular Weight501.37 g/mol
Exact Mass500.04
IUPAC Name[1-amino-2-[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-yl]-2-oxoethylidene]-(3-bromo-4-fluorophenyl)azanium
SMILESCS(=O)(=O)c1ccc(N2CCC(C(=O)/C(N)=[NH+]/c3ccc(F)c(Br)c3)CC2)c(F)c1
InChIInChI=1S/C20H20BrF2N3O3S/c1-30(28,29)14-3-5-18(17(23)11-14)26-8-6-12(7-9-26)19(27)20(24)25-13-2-4-16(22)15(21)10-13/h2-5,10-12H,6-9H2,1H3,(H2,24,25)/p+1
InChIKeyGUOKWVQEAHYSTO-UHFFFAOYSA-O
XLogP1.69
TPSA94.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.37
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[1-amino-2-oxo-2-(1-phenylpiperidin-4-yl)ethylidene]-(3-bromo-4-fluorophenyl)azanium
CID 145256738
1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide
CID 87457594
(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide
CID 87457593
1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine
CID 145473250
(2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone
CID 4545352
4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 91599134
1-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid
CID 156503762
(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 69291839
[4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone
CID 58333439
(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 59793525
1-[4-(1-aminoethyl)-2-fluorophenyl]piperidine-4-carboxamide
CID 43188807
3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 112627808

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-yl]-2-oxoethylidene]-(3-bromo-4-fluorophenyl)azanium?
The IUPAC name of [1-amino-2-[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-yl]-2-oxoethylidene]-(3-bromo-4-fluorophenyl)azanium (CID 145256956) is [1-amino-2-[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-yl]-2-oxoethylidene]-(3-bromo-4-fluorophenyl)azanium.
What is the SMILES notation for [1-amino-2-[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-yl]-2-oxoethylidene]-(3-bromo-4-fluorophenyl)azanium?
The canonical SMILES for [1-amino-2-[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-yl]-2-oxoethylidene]-(3-bromo-4-fluorophenyl)azanium is CS(=O)(=O)c1ccc(N2CCC(C(=O)/C(N)=[NH+]/c3ccc(F)c(Br)c3)CC2)c(F)c1.
What is the InChIKey of [1-amino-2-[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-yl]-2-oxoethylidene]-(3-bromo-4-fluorophenyl)azanium?
The InChIKey is GUOKWVQEAHYSTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20BrF2N3O3S/c1-30(28,29)14-3-5-18(17(23)11-14)26-8-6-12(7-9-26)19(27)20(24)25-13-2-4-16(22)15(21)10-13/h2-5,10-12H,6-9H2,1H3,(H2,24,25)/p+1.
What are the key properties of [1-amino-2-[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-yl]-2-oxoethylidene]-(3-bromo-4-fluorophenyl)azanium?
[1-amino-2-[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-yl]-2-oxoethylidene]-(3-bromo-4-fluorophenyl)azanium has a molecular weight of 501.37 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-yl]-2-oxoethylidene]-(3-bromo-4-fluorophenyl)azanium is sourced from PubChem (CID 145256956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).