3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

C19H20BrFN2O3S2 — CID 55704449

IUPAC3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CCSc1ccccc1Br)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H20BrFN2O3S2/c20-15-5-1-3-7-17(15)27-14-9-19(24)22-10-12-23(13-11-22)28(25,26)18-8-4-2-6-16(18)21/h1-8H,9-14H2
InChIKeyWVKRWHHMQODLLS-UHFFFAOYSA-N
MW487.42 g/mol
LogP3.60
Rot. Bonds6

About 3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 55704449) has the molecular formula C19H20BrFN2O3S2 and a molecular weight of 487.42 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID55704449
Molecular FormulaC19H20BrFN2O3S2
Molecular Weight487.42 g/mol
Exact Mass486.01
IUPAC Name3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CCSc1ccccc1Br)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H20BrFN2O3S2/c20-15-5-1-3-7-17(15)27-14-9-19(24)22-10-12-23(13-11-22)28(25,26)18-8-4-2-6-16(18)21/h1-8H,9-14H2
InChIKeyWVKRWHHMQODLLS-UHFFFAOYSA-N
XLogP3.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4816176
4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 4812341
3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
CID 55712713
methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate
CID 18201955
(3aS,7aS)-2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51655336
tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate
CID 9046993
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 18777532
N-[1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidin-4-yl]propane-1-sulfonamide
CID 55760746
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione
CID 26870722
3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110603278
4-tert-butyl-N-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide
CID 26870631
2-(2-ethoxyphenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4812335

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 55704449) is 3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is O=C(CCSc1ccccc1Br)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is WVKRWHHMQODLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O3S2/c20-15-5-1-3-7-17(15)27-14-9-19(24)22-10-12-23(13-11-22)28(25,26)18-8-4-2-6-16(18)21/h1-8H,9-14H2.
What are the key properties of 3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 487.42 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 55704449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).