(2,4-dimethyl-1-methylsulfonylpiperazin-2-yl)methyl methanesulfonate

C9H20N2O5S2 — CID 18685074

IUPAC(2,4-dimethyl-1-methylsulfonylpiperazin-2-yl)methyl methanesulfonate
SMILESCN1CCN(S(C)(=O)=O)C(C)(COS(C)(=O)=O)C1
InChIInChI=1S/C9H20N2O5S2/c1-9(8-16-18(4,14)15)7-10(2)5-6-11(9)17(3,12)13/h5-8H2,1-4H3
InChIKeyQQBOPNIJBDEKGH-UHFFFAOYSA-N
MW300.40 g/mol
LogP-1.07
Rot. Bonds4

About (2,4-dimethyl-1-methylsulfonylpiperazin-2-yl)methyl methanesulfonate

(2,4-dimethyl-1-methylsulfonylpiperazin-2-yl)methyl methanesulfonate (PubChem CID 18685074) has the molecular formula C9H20N2O5S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2,4-dimethyl-1-methylsulfonylpiperazin-2-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(2,4-dimethyl-1-methylsulfonylpiperazin-2-yl)methyl methanesulfonate
PubChem CID18685074
Molecular FormulaC9H20N2O5S2
Molecular Weight300.40 g/mol
Exact Mass300.08
IUPAC Name(2,4-dimethyl-1-methylsulfonylpiperazin-2-yl)methyl methanesulfonate
SMILESCN1CCN(S(C)(=O)=O)C(C)(COS(C)(=O)=O)C1
InChIInChI=1S/C9H20N2O5S2/c1-9(8-16-18(4,14)15)7-10(2)5-6-11(9)17(3,12)13/h5-8H2,1-4H3
InChIKeyQQBOPNIJBDEKGH-UHFFFAOYSA-N
XLogP-1.07
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1-methylsulfonylpiperazin-2-yl)methyl methanesulfonate?
The IUPAC name of (2,4-dimethyl-1-methylsulfonylpiperazin-2-yl)methyl methanesulfonate (CID 18685074) is (2,4-dimethyl-1-methylsulfonylpiperazin-2-yl)methyl methanesulfonate.
What is the SMILES notation for (2,4-dimethyl-1-methylsulfonylpiperazin-2-yl)methyl methanesulfonate?
The canonical SMILES for (2,4-dimethyl-1-methylsulfonylpiperazin-2-yl)methyl methanesulfonate is CN1CCN(S(C)(=O)=O)C(C)(COS(C)(=O)=O)C1.
What is the InChIKey of (2,4-dimethyl-1-methylsulfonylpiperazin-2-yl)methyl methanesulfonate?
The InChIKey is QQBOPNIJBDEKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O5S2/c1-9(8-16-18(4,14)15)7-10(2)5-6-11(9)17(3,12)13/h5-8H2,1-4H3.
What are the key properties of (2,4-dimethyl-1-methylsulfonylpiperazin-2-yl)methyl methanesulfonate?
(2,4-dimethyl-1-methylsulfonylpiperazin-2-yl)methyl methanesulfonate has a molecular weight of 300.40 g/mol, XLogP of -1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1-methylsulfonylpiperazin-2-yl)methyl methanesulfonate is sourced from PubChem (CID 18685074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).