1-(3-fluoro-4-methoxyphenyl)sulfonyl-2,2-dimethylpiperazine

C13H19FN2O3S — CID 65463372

IUPAC1-(3-fluoro-4-methoxyphenyl)sulfonyl-2,2-dimethylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCNCC2(C)C)cc1F
InChIInChI=1S/C13H19FN2O3S/c1-13(2)9-15-6-7-16(13)20(17,18)10-4-5-12(19-3)11(14)8-10/h4-5,8,15H,6-7,9H2,1-3H3
InChIKeyDRSHAKHKKGYQSQ-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.21
Rot. Bonds3

About 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2,2-dimethylpiperazine

1-(3-fluoro-4-methoxyphenyl)sulfonyl-2,2-dimethylpiperazine (PubChem CID 65463372) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2,2-dimethylpiperazine.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)sulfonyl-2,2-dimethylpiperazine
PubChem CID65463372
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name1-(3-fluoro-4-methoxyphenyl)sulfonyl-2,2-dimethylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCNCC2(C)C)cc1F
InChIInChI=1S/C13H19FN2O3S/c1-13(2)9-15-6-7-16(13)20(17,18)10-4-5-12(19-3)11(14)8-10/h4-5,8,15H,6-7,9H2,1-3H3
InChIKeyDRSHAKHKKGYQSQ-UHFFFAOYSA-N
XLogP1.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-1-(2,4,6-trifluorophenyl)sulfonylpiperazine
CID 65462962
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 110818979
1-(3,4-difluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecane
CID 141044131
2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperazine
CID 65462346
1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-(3-fluorophenyl)piperazine
CID 120764715
1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894875
1-ethyl-4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazine
CID 39730317
3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836017
1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219127
8-(3-fluoro-4-methoxyphenyl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one
CID 110223837
8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 73168825
3-fluoro-4-methoxy-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960633

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2,2-dimethylpiperazine?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2,2-dimethylpiperazine (CID 65463372) is 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2,2-dimethylpiperazine.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2,2-dimethylpiperazine?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2,2-dimethylpiperazine is COc1ccc(S(=O)(=O)N2CCNCC2(C)C)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2,2-dimethylpiperazine?
The InChIKey is DRSHAKHKKGYQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-13(2)9-15-6-7-16(13)20(17,18)10-4-5-12(19-3)11(14)8-10/h4-5,8,15H,6-7,9H2,1-3H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2,2-dimethylpiperazine?
1-(3-fluoro-4-methoxyphenyl)sulfonyl-2,2-dimethylpiperazine has a molecular weight of 302.37 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)sulfonyl-2,2-dimethylpiperazine is sourced from PubChem (CID 65463372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).