(2R,6S)-4-(4-ethylsulfonylphenyl)-1-(2-methoxyethyl)-2,6-dimethylpiperazine

C17H28N2O3S — CID 99790188

IUPAC(2R,6S)-4-(4-ethylsulfonylphenyl)-1-(2-methoxyethyl)-2,6-dimethylpiperazine
SMILESCCS(=O)(=O)c1ccc(N2C[C@@H](C)N(CCOC)[C@@H](C)C2)cc1
InChIInChI=1S/C17H28N2O3S/c1-5-23(20,21)17-8-6-16(7-9-17)18-12-14(2)19(10-11-22-4)15(3)13-18/h6-9,14-15H,5,10-13H2,1-4H3/t14-,15+
InChIKeyQFAQEVVMKHXHHO-GASCZTMLSA-N
MW340.49 g/mol
LogP2.03
Rot. Bonds6

About (2R,6S)-4-(4-ethylsulfonylphenyl)-1-(2-methoxyethyl)-2,6-dimethylpiperazine

(2R,6S)-4-(4-ethylsulfonylphenyl)-1-(2-methoxyethyl)-2,6-dimethylpiperazine (PubChem CID 99790188) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is (2R,6S)-4-(4-ethylsulfonylphenyl)-1-(2-methoxyethyl)-2,6-dimethylpiperazine.

Molecular Properties

Compound Name(2R,6S)-4-(4-ethylsulfonylphenyl)-1-(2-methoxyethyl)-2,6-dimethylpiperazine
PubChem CID99790188
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Name(2R,6S)-4-(4-ethylsulfonylphenyl)-1-(2-methoxyethyl)-2,6-dimethylpiperazine
SMILESCCS(=O)(=O)c1ccc(N2C[C@@H](C)N(CCOC)[C@@H](C)C2)cc1
InChIInChI=1S/C17H28N2O3S/c1-5-23(20,21)17-8-6-16(7-9-17)18-12-14(2)19(10-11-22-4)15(3)13-18/h6-9,14-15H,5,10-13H2,1-4H3/t14-,15+
InChIKeyQFAQEVVMKHXHHO-GASCZTMLSA-N
XLogP2.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-(4-ethylsulfonylphenyl)-1-(2-methoxyethyl)-2,6-dimethylpiperazine?
The IUPAC name of (2R,6S)-4-(4-ethylsulfonylphenyl)-1-(2-methoxyethyl)-2,6-dimethylpiperazine (CID 99790188) is (2R,6S)-4-(4-ethylsulfonylphenyl)-1-(2-methoxyethyl)-2,6-dimethylpiperazine.
What is the SMILES notation for (2R,6S)-4-(4-ethylsulfonylphenyl)-1-(2-methoxyethyl)-2,6-dimethylpiperazine?
The canonical SMILES for (2R,6S)-4-(4-ethylsulfonylphenyl)-1-(2-methoxyethyl)-2,6-dimethylpiperazine is CCS(=O)(=O)c1ccc(N2C[C@@H](C)N(CCOC)[C@@H](C)C2)cc1.
What is the InChIKey of (2R,6S)-4-(4-ethylsulfonylphenyl)-1-(2-methoxyethyl)-2,6-dimethylpiperazine?
The InChIKey is QFAQEVVMKHXHHO-GASCZTMLSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-5-23(20,21)17-8-6-16(7-9-17)18-12-14(2)19(10-11-22-4)15(3)13-18/h6-9,14-15H,5,10-13H2,1-4H3/t14-,15+.
What are the key properties of (2R,6S)-4-(4-ethylsulfonylphenyl)-1-(2-methoxyethyl)-2,6-dimethylpiperazine?
(2R,6S)-4-(4-ethylsulfonylphenyl)-1-(2-methoxyethyl)-2,6-dimethylpiperazine has a molecular weight of 340.49 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-(4-ethylsulfonylphenyl)-1-(2-methoxyethyl)-2,6-dimethylpiperazine is sourced from PubChem (CID 99790188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).