(2R)-1-[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine

C24H30F4N4O2S — CID 24906105

IUPAC(2R)-1-[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
SMILESCCN1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIInChI=1S/C24H30F4N4O2S/c1-3-29-9-11-30(12-10-29)20-5-4-6-21(16-20)35(33,34)32-14-13-31(17-18(32)2)23-8-7-19(25)15-22(23)24(26,27)28/h4-8,15-16,18H,3,9-14,17H2,1-2H3/t18-/m1/s1
InChIKeyIYDCKVDSXPCRNQ-GOSISDBHSA-N
MW514.59 g/mol
LogP3.89
Rot. Bonds5

About (2R)-1-[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine

(2R)-1-[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine (PubChem CID 24906105) has the molecular formula C24H30F4N4O2S and a molecular weight of 514.59 g/mol. Its IUPAC name is (2R)-1-[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine.

Molecular Properties

Compound Name(2R)-1-[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
PubChem CID24906105
Molecular FormulaC24H30F4N4O2S
Molecular Weight514.59 g/mol
Exact Mass514.20
IUPAC Name(2R)-1-[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
SMILESCCN1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIInChI=1S/C24H30F4N4O2S/c1-3-29-9-11-30(12-10-29)20-5-4-6-21(16-20)35(33,34)32-14-13-31(17-18(32)2)23-8-7-19(25)15-22(23)24(26,27)28/h4-8,15-16,18H,3,9-14,17H2,1-2H3/t18-/m1/s1
InChIKeyIYDCKVDSXPCRNQ-GOSISDBHSA-N
XLogP3.89
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine?
The IUPAC name of (2R)-1-[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine (CID 24906105) is (2R)-1-[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine.
What is the SMILES notation for (2R)-1-[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine?
The canonical SMILES for (2R)-1-[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine is CCN1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1.
What is the InChIKey of (2R)-1-[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine?
The InChIKey is IYDCKVDSXPCRNQ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30F4N4O2S/c1-3-29-9-11-30(12-10-29)20-5-4-6-21(16-20)35(33,34)32-14-13-31(17-18(32)2)23-8-7-19(25)15-22(23)24(26,27)28/h4-8,15-16,18H,3,9-14,17H2,1-2H3/t18-/m1/s1.
What are the key properties of (2R)-1-[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine?
(2R)-1-[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine has a molecular weight of 514.59 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine is sourced from PubChem (CID 24906105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).