4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde

C11H13BrN2O3S — CID 3858856

IUPAC4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde
SMILESO=CN1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C11H13BrN2O3S/c12-10-3-1-2-4-11(10)18(16,17)14-7-5-13(9-15)6-8-14/h1-4,9H,5-8H2
InChIKeySCMJFIBDRKQXCZ-UHFFFAOYSA-N
MW333.21 g/mol
LogP0.91
Rot. Bonds3

About 4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde

4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde (PubChem CID 3858856) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is 4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde
PubChem CID3858856
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde
SMILESO=CN1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C11H13BrN2O3S/c12-10-3-1-2-4-11(10)18(16,17)14-7-5-13(9-15)6-8-14/h1-4,9H,5-8H2
InChIKeySCMJFIBDRKQXCZ-UHFFFAOYSA-N
XLogP0.91
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromophenyl)sulfonyl-1,4-thiazinane 1-oxide
CID 54975760
1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 2468104
1-(2-bromophenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922388
[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 55476348
4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80668441
1-(2-bromophenyl)sulfonyl-1,4-diazepane
CID 28973443
1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde
CID 63846227
[1-(2-bromophenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963995
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane
CID 3819879
4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 1433317
3-(2-bromophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 90313011

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde?
The IUPAC name of 4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde (CID 3858856) is 4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde is O=CN1CCN(S(=O)(=O)c2ccccc2Br)CC1.
What is the InChIKey of 4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde?
The InChIKey is SCMJFIBDRKQXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c12-10-3-1-2-4-11(10)18(16,17)14-7-5-13(9-15)6-8-14/h1-4,9H,5-8H2.
What are the key properties of 4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde?
4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde has a molecular weight of 333.21 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde is sourced from PubChem (CID 3858856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).