(2R)-1-[4-(2-fluoropropan-2-yl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine

C21H28FN3O2S — CID 44564921

IUPAC(2R)-1-[4-(2-fluoropropan-2-yl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine
SMILESC[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)F)cc1
InChIInChI=1S/C21H28FN3O2S/c1-17-16-24(13-10-18-8-11-23-12-9-18)14-15-25(17)28(26,27)20-6-4-19(5-7-20)21(2,3)22/h4-9,11-12,17H,10,13-16H2,1-3H3/t17-/m1/s1
InChIKeyVDLINOGFWKLZFK-QGZVFWFLSA-N
MW405.54 g/mol
LogP3.22
Rot. Bonds6

About (2R)-1-[4-(2-fluoropropan-2-yl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine

(2R)-1-[4-(2-fluoropropan-2-yl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine (PubChem CID 44564921) has the molecular formula C21H28FN3O2S and a molecular weight of 405.54 g/mol. Its IUPAC name is (2R)-1-[4-(2-fluoropropan-2-yl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine.

Molecular Properties

Compound Name(2R)-1-[4-(2-fluoropropan-2-yl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine
PubChem CID44564921
Molecular FormulaC21H28FN3O2S
Molecular Weight405.54 g/mol
Exact Mass405.19
IUPAC Name(2R)-1-[4-(2-fluoropropan-2-yl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine
SMILESC[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)F)cc1
InChIInChI=1S/C21H28FN3O2S/c1-17-16-24(13-10-18-8-11-23-12-9-18)14-15-25(17)28(26,27)20-6-4-19(5-7-20)21(2,3)22/h4-9,11-12,17H,10,13-16H2,1-3H3/t17-/m1/s1
InChIKeyVDLINOGFWKLZFK-QGZVFWFLSA-N
XLogP3.22
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-N-pyridin-2-ylmethyl-benzenesulfonamide
CID 731623
4-Methyl-N-pyridin-3-YL-benzenesulfonamide
CID 757406
1-[(4-Methylphenyl)sulfonyl]-4-(2-pyridinyl)piperazine
CID 735815
1-N-(4-Sulfamoylphenyl-ethyl)-2,4,6-trimethylpyridinium
CID 5289159
3-[1-(4-Chlorophenyl)sulfonylpiperidin-2-yl]pyridine
CID 2894141
2-Fluoro-1-methylpyridinium p-toluenesulfonate
CID 171631
1-(4-Methylbenzenesulfonyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 1484979
Arylsulfonylpiperazine, 10
CID 23648664
Arylsulfonylpiperazine, 17
CID 44237022
Arylsulfonylpiperazine, 39
CID 44237031
4-Pyridin-3-ylbenzenesulfonamide
CID 110453853
2-(4-((R)-4-(2,2-difluoro-2-(pyridin-4-yl)ethyl)-2-methylpiperazin-1-ylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 11191097

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-fluoropropan-2-yl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine?
The IUPAC name of (2R)-1-[4-(2-fluoropropan-2-yl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine (CID 44564921) is (2R)-1-[4-(2-fluoropropan-2-yl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine.
What is the SMILES notation for (2R)-1-[4-(2-fluoropropan-2-yl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine?
The canonical SMILES for (2R)-1-[4-(2-fluoropropan-2-yl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine is C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)F)cc1.
What is the InChIKey of (2R)-1-[4-(2-fluoropropan-2-yl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine?
The InChIKey is VDLINOGFWKLZFK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28FN3O2S/c1-17-16-24(13-10-18-8-11-23-12-9-18)14-15-25(17)28(26,27)20-6-4-19(5-7-20)21(2,3)22/h4-9,11-12,17H,10,13-16H2,1-3H3/t17-/m1/s1.
What are the key properties of (2R)-1-[4-(2-fluoropropan-2-yl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine?
(2R)-1-[4-(2-fluoropropan-2-yl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine has a molecular weight of 405.54 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-fluoropropan-2-yl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine is sourced from PubChem (CID 44564921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).