4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde

C11H12ClFN2O3S — CID 3872116

IUPAC4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde
SMILESO=CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C11H12ClFN2O3S/c12-10-7-9(1-2-11(10)13)19(17,18)15-5-3-14(8-16)4-6-15/h1-2,7-8H,3-6H2
InChIKeyYUHIJHGFFLYFBR-UHFFFAOYSA-N
MW306.75 g/mol
LogP0.94
Rot. Bonds3

About 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde

4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde (PubChem CID 3872116) has the molecular formula C11H12ClFN2O3S and a molecular weight of 306.75 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde
PubChem CID3872116
Molecular FormulaC11H12ClFN2O3S
Molecular Weight306.75 g/mol
Exact Mass306.02
IUPAC Name4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde
SMILESO=CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C11H12ClFN2O3S/c12-10-7-9(1-2-11(10)13)19(17,18)15-5-3-14(8-16)4-6-15/h1-2,7-8H,3-6H2
InChIKeyYUHIJHGFFLYFBR-UHFFFAOYSA-N
XLogP0.94
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 50.94
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-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 31814418
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium
CID 7967516
(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411226
4-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carbaldehyde
CID 110758217
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 9349041
2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310097
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium
CID 8680890
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde (CID 3872116) is 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde is O=CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde?
The InChIKey is YUHIJHGFFLYFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O3S/c12-10-7-9(1-2-11(10)13)19(17,18)15-5-3-14(8-16)4-6-15/h1-2,7-8H,3-6H2.
What are the key properties of 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde?
4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde has a molecular weight of 306.75 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde is sourced from PubChem (CID 3872116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).