(2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

C12H15BrN2O3S — CID 1244172

IUPAC(2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C12H15BrN2O3S/c1-19(17,18)15-8-6-14(7-9-15)12(16)10-4-2-3-5-11(10)13/h2-5H,6-9H2,1H3
InChIKeyJAQLKFKUNBXIKR-UHFFFAOYSA-N
MW347.23 g/mol
LogP1.17
Rot. Bonds2

About (2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

(2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 1244172) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is (2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID1244172
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name(2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C12H15BrN2O3S/c1-19(17,18)15-8-6-14(7-9-15)12(16)10-4-2-3-5-11(10)13/h2-5H,6-9H2,1H3
InChIKeyJAQLKFKUNBXIKR-UHFFFAOYSA-N
XLogP1.17
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-bromobenzoyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 108534141
(2-bromophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 26870461
1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817935
1-[4-(2-bromobenzoyl)piperazin-1-yl]propan-1-one
CID 52867615
(4-methylsulfonylpiperazin-1-yl)-(2-phenoxyphenyl)methanone
CID 51252114
(5-bromo-2-chlorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 17249306
(2-bromophenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152970
(2-bromophenyl)-[4-(1-cyclopropylethyl)piperazin-1-yl]methanone
CID 110708761
[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38460982
(2-bromophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249489
(2-bromophenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779831
(2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868378

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 1244172) is (2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2ccccc2Br)CC1.
What is the InChIKey of (2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is JAQLKFKUNBXIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-19(17,18)15-8-6-14(7-9-15)12(16)10-4-2-3-5-11(10)13/h2-5H,6-9H2,1H3.
What are the key properties of (2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 347.23 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 1244172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).