1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine

C19H30BNO4S — CID 165341384

IUPAC1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
SMILESCCS(=O)(=O)N1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C19H30BNO4S/c1-6-26(22,23)21-13-11-16(12-14-21)15-7-9-17(10-8-15)20-24-18(2,3)19(4,5)25-20/h7-10,16H,6,11-14H2,1-5H3
InChIKeyYZGIROFDVLNAOP-UHFFFAOYSA-N
MW379.33 g/mol
LogP2.51
Rot. Bonds4

About 1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine

1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine (PubChem CID 165341384) has the molecular formula C19H30BNO4S and a molecular weight of 379.33 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
PubChem CID165341384
Molecular FormulaC19H30BNO4S
Molecular Weight379.33 g/mol
Exact Mass379.20
IUPAC Name1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
SMILESCCS(=O)(=O)N1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C19H30BNO4S/c1-6-26(22,23)21-13-11-16(12-14-21)15-7-9-17(10-8-15)20-24-18(2,3)19(4,5)25-20/h7-10,16H,6,11-14H2,1-5H3
InChIKeyYZGIROFDVLNAOP-UHFFFAOYSA-N
XLogP2.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The IUPAC name of 1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine (CID 165341384) is 1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine.
What is the SMILES notation for 1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The canonical SMILES for 1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine is CCS(=O)(=O)N1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The InChIKey is YZGIROFDVLNAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO4S/c1-6-26(22,23)21-13-11-16(12-14-21)15-7-9-17(10-8-15)20-24-18(2,3)19(4,5)25-20/h7-10,16H,6,11-14H2,1-5H3.
What are the key properties of 1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine has a molecular weight of 379.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine is sourced from PubChem (CID 165341384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).