1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine

C20H33BN2O5S — CID 58354667

IUPAC1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine
SMILESCC1(C)OB(c2ccc(OCCCN3CCN(S(C)(=O)=O)CC3)cc2)OC1(C)C
InChIInChI=1S/C20H33BN2O5S/c1-19(2)20(3,4)28-21(27-19)17-7-9-18(10-8-17)26-16-6-11-22-12-14-23(15-13-22)29(5,24)25/h7-10H,6,11-16H2,1-5H3
InChIKeyIJODIUVKFDDYFO-UHFFFAOYSA-N
MW424.37 g/mol
LogP1.33
Rot. Bonds7

About 1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine

1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine (PubChem CID 58354667) has the molecular formula C20H33BN2O5S and a molecular weight of 424.37 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine
PubChem CID58354667
Molecular FormulaC20H33BN2O5S
Molecular Weight424.37 g/mol
Exact Mass424.22
IUPAC Name1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine
SMILESCC1(C)OB(c2ccc(OCCCN3CCN(S(C)(=O)=O)CC3)cc2)OC1(C)C
InChIInChI=1S/C20H33BN2O5S/c1-19(2)20(3,4)28-21(27-19)17-7-9-18(10-8-17)26-16-6-11-22-12-14-23(15-13-22)29(5,24)25/h7-10H,6,11-16H2,1-5H3
InChIKeyIJODIUVKFDDYFO-UHFFFAOYSA-N
XLogP1.33
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine?
The IUPAC name of 1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine (CID 58354667) is 1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine.
What is the SMILES notation for 1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine?
The canonical SMILES for 1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine is CC1(C)OB(c2ccc(OCCCN3CCN(S(C)(=O)=O)CC3)cc2)OC1(C)C.
What is the InChIKey of 1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine?
The InChIKey is IJODIUVKFDDYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BN2O5S/c1-19(2)20(3,4)28-21(27-19)17-7-9-18(10-8-17)26-16-6-11-22-12-14-23(15-13-22)29(5,24)25/h7-10H,6,11-16H2,1-5H3.
What are the key properties of 1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine?
1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine has a molecular weight of 424.37 g/mol, XLogP of 1.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine is sourced from PubChem (CID 58354667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).