1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine

C12H16ClFN2O2S — CID 63872347

IUPAC1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC(C)N1
InChIInChI=1S/C12H16ClFN2O2S/c1-8-6-16(7-9(2)15-8)19(17,18)10-3-4-12(14)11(13)5-10/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyVKRIKRGQIWARBV-UHFFFAOYSA-N
MW306.79 g/mol
LogP1.85
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine

1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine (PubChem CID 63872347) has the molecular formula C12H16ClFN2O2S and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine
PubChem CID63872347
Molecular FormulaC12H16ClFN2O2S
Molecular Weight306.79 g/mol
Exact Mass306.06
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC(C)N1
InChIInChI=1S/C12H16ClFN2O2S/c1-8-6-16(7-9(2)15-8)19(17,18)10-3-4-12(14)11(13)5-10/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyVKRIKRGQIWARBV-UHFFFAOYSA-N
XLogP1.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 65448434
4-(3-chloro-4-fluorophenyl)sulfonyl-2,6-dimethylmorpholine
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(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411226
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
CID 42325544
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 31814418
3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 63872528
3,5-dimethyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine;hydrochloride
CID 119980534
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030275
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62372226

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine (CID 63872347) is 1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine is CC1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC(C)N1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine?
The InChIKey is VKRIKRGQIWARBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S/c1-8-6-16(7-9(2)15-8)19(17,18)10-3-4-12(14)11(13)5-10/h3-5,8-9,15H,6-7H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine?
1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine has a molecular weight of 306.79 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine is sourced from PubChem (CID 63872347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).