2-(diethylamino)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide

C18H31BN2O4S — CID 66701765

IUPAC2-(diethylamino)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
SMILESCCN(CC)CCS(=O)(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H31BN2O4S/c1-7-21(8-2)12-13-26(22,23)20-16-11-9-10-15(14-16)19-24-17(3,4)18(5,6)25-19/h9-11,14,20H,7-8,12-13H2,1-6H3
InChIKeyQYMNMFRQQPXTDE-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.07
Rot. Bonds8

About 2-(diethylamino)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide

2-(diethylamino)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide (PubChem CID 66701765) has the molecular formula C18H31BN2O4S and a molecular weight of 382.34 g/mol. Its IUPAC name is 2-(diethylamino)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-(diethylamino)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
PubChem CID66701765
Molecular FormulaC18H31BN2O4S
Molecular Weight382.34 g/mol
Exact Mass382.21
IUPAC Name2-(diethylamino)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
SMILESCCN(CC)CCS(=O)(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H31BN2O4S/c1-7-21(8-2)12-13-26(22,23)20-16-11-9-10-15(14-16)19-24-17(3,4)18(5,6)25-19/h9-11,14,20H,7-8,12-13H2,1-6H3
InChIKeyQYMNMFRQQPXTDE-UHFFFAOYSA-N
XLogP2.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(diethylamino)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
The IUPAC name of 2-(diethylamino)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide (CID 66701765) is 2-(diethylamino)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for 2-(diethylamino)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
The canonical SMILES for 2-(diethylamino)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide is CCN(CC)CCS(=O)(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-(diethylamino)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
The InChIKey is QYMNMFRQQPXTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BN2O4S/c1-7-21(8-2)12-13-26(22,23)20-16-11-9-10-15(14-16)19-24-17(3,4)18(5,6)25-19/h9-11,14,20H,7-8,12-13H2,1-6H3.
What are the key properties of 2-(diethylamino)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
2-(diethylamino)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide has a molecular weight of 382.34 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 66701765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).