1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde

C12H13BrFNO3S — CID 107652875

IUPAC1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde
SMILESO=CC1CCCN(S(=O)(=O)c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C12H13BrFNO3S/c13-11-4-3-10(6-12(11)14)19(17,18)15-5-1-2-9(7-15)8-16/h3-4,6,8-9H,1-2,5,7H2
InChIKeyDDCVYJYPZARCRR-UHFFFAOYSA-N
MW350.21 g/mol
LogP2.19
Rot. Bonds3

About 1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde

1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde (PubChem CID 107652875) has the molecular formula C12H13BrFNO3S and a molecular weight of 350.21 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde
PubChem CID107652875
Molecular FormulaC12H13BrFNO3S
Molecular Weight350.21 g/mol
Exact Mass348.98
IUPAC Name1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde
SMILESO=CC1CCCN(S(=O)(=O)c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C12H13BrFNO3S/c13-11-4-3-10(6-12(11)14)19(17,18)15-5-1-2-9(7-15)8-16/h3-4,6,8-9H,1-2,5,7H2
InChIKeyDDCVYJYPZARCRR-UHFFFAOYSA-N
XLogP2.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.19
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-(4-bromo-3-fluorophenyl)sulfonyl-3-methoxypiperidine
CID 103697564
1-(4-bromo-3-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715271
1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde
CID 63846066
1-(4-bromo-3-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 103697553
1-(benzenesulfonyl)piperidine-3-carbaldehyde
CID 63845737
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961329
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde
CID 63845886
[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 103828949
2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid
CID 106703051
1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde
CID 63846227
1-pyridin-4-ylsulfonylpiperidine-3-carbaldehyde
CID 175817763
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpiperazine
CID 103829007

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde (CID 107652875) is 1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde is O=CC1CCCN(S(=O)(=O)c2ccc(Br)c(F)c2)C1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde?
The InChIKey is DDCVYJYPZARCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3S/c13-11-4-3-10(6-12(11)14)19(17,18)15-5-1-2-9(7-15)8-16/h3-4,6,8-9H,1-2,5,7H2.
What are the key properties of 1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde?
1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde has a molecular weight of 350.21 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde is sourced from PubChem (CID 107652875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).