(3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

C12H14Br2N2O3S — CID 103907500

IUPAC(3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc(Br)cc(Br)c2)CC1
InChIInChI=1S/C12H14Br2N2O3S/c1-20(18,19)16-4-2-15(3-5-16)12(17)9-6-10(13)8-11(14)7-9/h6-8H,2-5H2,1H3
InChIKeyBTNCSRXWYBWONC-UHFFFAOYSA-N
MW426.13 g/mol
LogP1.93
Rot. Bonds2

About (3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

(3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 103907500) has the molecular formula C12H14Br2N2O3S and a molecular weight of 426.13 g/mol. Its IUPAC name is (3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID103907500
Molecular FormulaC12H14Br2N2O3S
Molecular Weight426.13 g/mol
Exact Mass423.91
IUPAC Name(3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc(Br)cc(Br)c2)CC1
InChIInChI=1S/C12H14Br2N2O3S/c1-20(18,19)16-4-2-15(3-5-16)12(17)9-6-10(13)8-11(14)7-9/h6-8H,2-5H2,1H3
InChIKeyBTNCSRXWYBWONC-UHFFFAOYSA-N
XLogP1.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.13
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,5-dibromobenzoyl)piperazine-1-sulfonamide
CID 103908474
(5-bromo-2-chlorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 17249306
(4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 63186086
(4-methylsulfonylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1148012
4-(3-bromo-5-fluorobenzoyl)piperazine-1-sulfonamide
CID 61131092
(3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 107872456
methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate
CID 103908088
6-ethyl-4-(4-methylsulfonylpiperazine-1-carbonyl)-1H-pyridin-2-one
CID 74232175
4-(3,5-dibromobenzoyl)-N-ethylpiperazine-1-carboxamide
CID 103907498
(3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252110
(2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 1244172
2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid
CID 107971361

Frequently Asked Questions

What is the IUPAC name of (3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 103907500) is (3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2cc(Br)cc(Br)c2)CC1.
What is the InChIKey of (3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is BTNCSRXWYBWONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O3S/c1-20(18,19)16-4-2-15(3-5-16)12(17)9-6-10(13)8-11(14)7-9/h6-8H,2-5H2,1H3.
What are the key properties of (3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 426.13 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 103907500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).