(5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone

C15H12BrF3N2O4S — CID 26293314

IUPAC(5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C15H12BrF3N2O4S/c16-12-4-2-10(25-12)15(22)20-5-7-21(8-6-20)26(23,24)11-3-1-9(17)13(18)14(11)19/h1-4H,5-8H2
InChIKeyIBDSBKFFGUCEJE-UHFFFAOYSA-N
MW453.24 g/mol
LogP2.61
Rot. Bonds3

About (5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone

(5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 26293314) has the molecular formula C15H12BrF3N2O4S and a molecular weight of 453.24 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID26293314
Molecular FormulaC15H12BrF3N2O4S
Molecular Weight453.24 g/mol
Exact Mass451.97
IUPAC Name(5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C15H12BrF3N2O4S/c16-12-4-2-10(25-12)15(22)20-5-7-21(8-6-20)26(23,24)11-3-1-9(17)13(18)14(11)19/h1-4H,5-8H2
InChIKeyIBDSBKFFGUCEJE-UHFFFAOYSA-N
XLogP2.61
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(5-bromofuran-2-yl)-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26750377
4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26558740
1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 39492865
[2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293300
(3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293291
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
[(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370192
[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 39493722
(4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55754351
3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 122157219
azepan-1-yl-(5-bromofuran-2-yl)methanone
CID 750410
1-(2,3,4-trifluorophenyl)sulfonylpiperidine
CID 60639503

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 26293314) is (5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone is O=C(c1ccc(Br)o1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of (5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is IBDSBKFFGUCEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N2O4S/c16-12-4-2-10(25-12)15(22)20-5-7-21(8-6-20)26(23,24)11-3-1-9(17)13(18)14(11)19/h1-4H,5-8H2.
What are the key properties of (5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
(5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 453.24 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 26293314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).