(2R,6S)-2,6-dimethyl-4-(oxan-4-ylmethylsulfonyl)-1-propan-2-ylpiperazine

C15H30N2O3S — CID 139301974

IUPAC(2R,6S)-2,6-dimethyl-4-(oxan-4-ylmethylsulfonyl)-1-propan-2-ylpiperazine
SMILESCC(C)N1[C@H](C)CN(S(=O)(=O)CC2CCOCC2)C[C@@H]1C
InChIInChI=1S/C15H30N2O3S/c1-12(2)17-13(3)9-16(10-14(17)4)21(18,19)11-15-5-7-20-8-6-15/h12-15H,5-11H2,1-4H3/t13-,14+
InChIKeyWINRNHMWHQYHAP-OKILXGFUSA-N
MW318.48 g/mol
LogP1.55
Rot. Bonds4

About (2R,6S)-2,6-dimethyl-4-(oxan-4-ylmethylsulfonyl)-1-propan-2-ylpiperazine

(2R,6S)-2,6-dimethyl-4-(oxan-4-ylmethylsulfonyl)-1-propan-2-ylpiperazine (PubChem CID 139301974) has the molecular formula C15H30N2O3S and a molecular weight of 318.48 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-4-(oxan-4-ylmethylsulfonyl)-1-propan-2-ylpiperazine.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-4-(oxan-4-ylmethylsulfonyl)-1-propan-2-ylpiperazine
PubChem CID139301974
Molecular FormulaC15H30N2O3S
Molecular Weight318.48 g/mol
Exact Mass318.20
IUPAC Name(2R,6S)-2,6-dimethyl-4-(oxan-4-ylmethylsulfonyl)-1-propan-2-ylpiperazine
SMILESCC(C)N1[C@H](C)CN(S(=O)(=O)CC2CCOCC2)C[C@@H]1C
InChIInChI=1S/C15H30N2O3S/c1-12(2)17-13(3)9-16(10-14(17)4)21(18,19)11-15-5-7-20-8-6-15/h12-15H,5-11H2,1-4H3/t13-,14+
InChIKeyWINRNHMWHQYHAP-OKILXGFUSA-N
XLogP1.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-4-(oxan-4-ylmethylsulfonyl)-1-propan-2-ylpiperazine?
The IUPAC name of (2R,6S)-2,6-dimethyl-4-(oxan-4-ylmethylsulfonyl)-1-propan-2-ylpiperazine (CID 139301974) is (2R,6S)-2,6-dimethyl-4-(oxan-4-ylmethylsulfonyl)-1-propan-2-ylpiperazine.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-4-(oxan-4-ylmethylsulfonyl)-1-propan-2-ylpiperazine?
The canonical SMILES for (2R,6S)-2,6-dimethyl-4-(oxan-4-ylmethylsulfonyl)-1-propan-2-ylpiperazine is CC(C)N1[C@H](C)CN(S(=O)(=O)CC2CCOCC2)C[C@@H]1C.
What is the InChIKey of (2R,6S)-2,6-dimethyl-4-(oxan-4-ylmethylsulfonyl)-1-propan-2-ylpiperazine?
The InChIKey is WINRNHMWHQYHAP-OKILXGFUSA-N. The full InChI is InChI=1S/C15H30N2O3S/c1-12(2)17-13(3)9-16(10-14(17)4)21(18,19)11-15-5-7-20-8-6-15/h12-15H,5-11H2,1-4H3/t13-,14+.
What are the key properties of (2R,6S)-2,6-dimethyl-4-(oxan-4-ylmethylsulfonyl)-1-propan-2-ylpiperazine?
(2R,6S)-2,6-dimethyl-4-(oxan-4-ylmethylsulfonyl)-1-propan-2-ylpiperazine has a molecular weight of 318.48 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-4-(oxan-4-ylmethylsulfonyl)-1-propan-2-ylpiperazine is sourced from PubChem (CID 139301974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).