1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde

C12H14BrNO3S — CID 63845024

IUPAC1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde
SMILESO=CC1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C12H14BrNO3S/c13-11-2-1-3-12(8-11)18(16,17)14-6-4-10(9-15)5-7-14/h1-3,8-10H,4-7H2
InChIKeyNCYDYPCDSSBWQE-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.05
Rot. Bonds3

About 1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde

1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde (PubChem CID 63845024) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde
PubChem CID63845024
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde
SMILESO=CC1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C12H14BrNO3S/c13-11-2-1-3-12(8-11)18(16,17)14-6-4-10(9-15)5-7-14/h1-3,8-10H,4-7H2
InChIKeyNCYDYPCDSSBWQE-UHFFFAOYSA-N
XLogP2.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.05
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

[1-(3-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605305
(4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926600
1-(3-bromophenyl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 119987758
1-(3-bromophenyl)sulfonyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 46799835
[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone
CID 55913947
3-(3-bromophenyl)sulfonyl-3-azabicyclo[3.3.1]nonane
CID 114196706
1-(3-bromophenyl)sulfonyl-N-cyclohexylpyrrolidine-3-carboxamide
CID 175666701
(4aS,8aS)-1-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926523
1-(3-bromophenyl)sulfonyl-4,4-diethylpiperidine
CID 63421307
methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305556
2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 26943990
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde?
The IUPAC name of 1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde (CID 63845024) is 1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde.
What is the SMILES notation for 1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde?
The canonical SMILES for 1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde is O=CC1CCN(S(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde?
The InChIKey is NCYDYPCDSSBWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c13-11-2-1-3-12(8-11)18(16,17)14-6-4-10(9-15)5-7-14/h1-3,8-10H,4-7H2.
What are the key properties of 1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde?
1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde has a molecular weight of 332.22 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde is sourced from PubChem (CID 63845024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).