4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-2-one

C11H13BrN2O4S — CID 2555070

IUPAC4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-2-one
SMILESCOc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1Br
InChIInChI=1S/C11H13BrN2O4S/c1-18-10-3-2-8(6-9(10)12)19(16,17)14-5-4-13-11(15)7-14/h2-3,6H,4-5,7H2,1H3,(H,13,15)
InChIKeyWUFWMBASNHZNHQ-UHFFFAOYSA-N
MW349.21 g/mol
LogP0.58
Rot. Bonds3

About 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-2-one

4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-2-one (PubChem CID 2555070) has the molecular formula C11H13BrN2O4S and a molecular weight of 349.21 g/mol. Its IUPAC name is 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-2-one.

Molecular Properties

Compound Name4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-2-one
PubChem CID2555070
Molecular FormulaC11H13BrN2O4S
Molecular Weight349.21 g/mol
Exact Mass347.98
IUPAC Name4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-2-one
SMILESCOc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1Br
InChIInChI=1S/C11H13BrN2O4S/c1-18-10-3-2-8(6-9(10)12)19(16,17)14-5-4-13-11(15)7-14/h2-3,6H,4-5,7H2,1H3,(H,13,15)
InChIKeyWUFWMBASNHZNHQ-UHFFFAOYSA-N
XLogP0.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-2-one?
The IUPAC name of 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-2-one (CID 2555070) is 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-2-one.
What is the SMILES notation for 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-2-one?
The canonical SMILES for 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-2-one is COc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-2-one?
The InChIKey is WUFWMBASNHZNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4S/c1-18-10-3-2-8(6-9(10)12)19(16,17)14-5-4-13-11(15)7-14/h2-3,6H,4-5,7H2,1H3,(H,13,15).
What are the key properties of 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-2-one?
4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-2-one has a molecular weight of 349.21 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-2-one is sourced from PubChem (CID 2555070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).