(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride

C13H20ClFN2O4S — CID 120717062

IUPAC(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
SMILESCOc1cc(F)c(S(=O)(=O)N2CCNC[C@@H]2C)cc1OC.Cl
InChIInChI=1S/C13H19FN2O4S.ClH/c1-9-8-15-4-5-16(9)21(17,18)13-7-12(20-3)11(19-2)6-10(13)14;/h6-7,9,15H,4-5,8H2,1-3H3;1H/t9-;/m0./s1
InChIKeyLFFSYKULHRNQOM-FVGYRXGTSA-N
MW354.83 g/mol
LogP1.25
Rot. Bonds4

About (2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride

(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride (PubChem CID 120717062) has the molecular formula C13H20ClFN2O4S and a molecular weight of 354.83 g/mol. Its IUPAC name is (2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
PubChem CID120717062
Molecular FormulaC13H20ClFN2O4S
Molecular Weight354.83 g/mol
Exact Mass354.08
IUPAC Name(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
SMILESCOc1cc(F)c(S(=O)(=O)N2CCNC[C@@H]2C)cc1OC.Cl
InChIInChI=1S/C13H19FN2O4S.ClH/c1-9-8-15-4-5-16(9)21(17,18)13-7-12(20-3)11(19-2)6-10(13)14;/h6-7,9,15H,4-5,8H2,1-3H3;1H/t9-;/m0./s1
InChIKeyLFFSYKULHRNQOM-FVGYRXGTSA-N
XLogP1.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride?
The IUPAC name of (2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride (CID 120717062) is (2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride.
What is the SMILES notation for (2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride?
The canonical SMILES for (2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride is COc1cc(F)c(S(=O)(=O)N2CCNC[C@@H]2C)cc1OC.Cl.
What is the InChIKey of (2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride?
The InChIKey is LFFSYKULHRNQOM-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H19FN2O4S.ClH/c1-9-8-15-4-5-16(9)21(17,18)13-7-12(20-3)11(19-2)6-10(13)14;/h6-7,9,15H,4-5,8H2,1-3H3;1H/t9-;/m0./s1.
What are the key properties of (2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride?
(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride has a molecular weight of 354.83 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride is sourced from PubChem (CID 120717062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).