4-(4-bromo-3-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one

C13H17BrN2O3S — CID 63607782

IUPAC4-(4-bromo-3-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCc1cc(S(=O)(=O)N2CCNC(=O)C2(C)C)ccc1Br
InChIInChI=1S/C13H17BrN2O3S/c1-9-8-10(4-5-11(9)14)20(18,19)16-7-6-15-12(17)13(16,2)3/h4-5,8H,6-7H2,1-3H3,(H,15,17)
InChIKeyKTRMQERPGVRTCA-UHFFFAOYSA-N
MW361.26 g/mol
LogP1.66
Rot. Bonds2

About 4-(4-bromo-3-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one

4-(4-bromo-3-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one (PubChem CID 63607782) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
PubChem CID63607782
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name4-(4-bromo-3-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCc1cc(S(=O)(=O)N2CCNC(=O)C2(C)C)ccc1Br
InChIInChI=1S/C13H17BrN2O3S/c1-9-8-10(4-5-11(9)14)20(18,19)16-7-6-15-12(17)13(16,2)3/h4-5,8H,6-7H2,1-3H3,(H,15,17)
InChIKeyKTRMQERPGVRTCA-UHFFFAOYSA-N
XLogP1.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(4-bromo-3-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one (CID 63607782) is 4-(4-bromo-3-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one is Cc1cc(S(=O)(=O)N2CCNC(=O)C2(C)C)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The InChIKey is KTRMQERPGVRTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-9-8-10(4-5-11(9)14)20(18,19)16-7-6-15-12(17)13(16,2)3/h4-5,8H,6-7H2,1-3H3,(H,15,17).
What are the key properties of 4-(4-bromo-3-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
4-(4-bromo-3-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one has a molecular weight of 361.26 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63607782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).