(5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

C19H20BrFN2O3S — CID 26872183

IUPAC(5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Br)ccc3F)CC2)cc1C
InChIInChI=1S/C19H20BrFN2O3S/c1-13-3-5-16(11-14(13)2)27(25,26)23-9-7-22(8-10-23)19(24)17-12-15(20)4-6-18(17)21/h3-6,11-12H,7-10H2,1-2H3
InChIKeyMBVCVLFFUQUBMN-UHFFFAOYSA-N
MW455.35 g/mol
LogP3.35
Rot. Bonds3

About (5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

(5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 26872183) has the molecular formula C19H20BrFN2O3S and a molecular weight of 455.35 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID26872183
Molecular FormulaC19H20BrFN2O3S
Molecular Weight455.35 g/mol
Exact Mass454.04
IUPAC Name(5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Br)ccc3F)CC2)cc1C
InChIInChI=1S/C19H20BrFN2O3S/c1-13-3-5-16(11-14(13)2)27(25,26)23-9-7-22(8-10-23)19(24)17-12-15(20)4-6-18(17)21/h3-6,11-12H,7-10H2,1-2H3
InChIKeyMBVCVLFFUQUBMN-UHFFFAOYSA-N
XLogP3.35
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone with MolForge

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Related Compounds

(5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868360
(2,4-dichlorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27562835
(2,5-difluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30485284
2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3676047
(3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55940824
(E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674866
2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 28705564
azocan-1-yl-(5-bromo-2-fluorophenyl)methanone
CID 28801538
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 26559299
N-[2-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methanesulfonamide
CID 55350252
methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818499
(5-bromo-2-hydroxyphenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27163262

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 26872183) is (5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Br)ccc3F)CC2)cc1C.
What is the InChIKey of (5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is MBVCVLFFUQUBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O3S/c1-13-3-5-16(11-14(13)2)27(25,26)23-9-7-22(8-10-23)19(24)17-12-15(20)4-6-18(17)21/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of (5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
(5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 455.35 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 26872183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).