N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide

C17H21BN2O4S — CID 52936632

IUPACN-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
SMILESCC1(C)OB(c2cncc(NS(=O)(=O)c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C17H21BN2O4S/c1-16(2)17(3,4)24-18(23-16)13-10-14(12-19-11-13)20-25(21,22)15-8-6-5-7-9-15/h5-12,20H,1-4H3
InChIKeyUXJVHVXONVGHIL-UHFFFAOYSA-N
MW360.24 g/mol
LogP2.18
Rot. Bonds4

About N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide

N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 52936632) has the molecular formula C17H21BN2O4S and a molecular weight of 360.24 g/mol. Its IUPAC name is N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID52936632
Molecular FormulaC17H21BN2O4S
Molecular Weight360.24 g/mol
Exact Mass360.13
IUPAC NameN-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
SMILESCC1(C)OB(c2cncc(NS(=O)(=O)c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C17H21BN2O4S/c1-16(2)17(3,4)24-18(23-16)13-10-14(12-19-11-13)20-25(21,22)15-8-6-5-7-9-15/h5-12,20H,1-4H3
InChIKeyUXJVHVXONVGHIL-UHFFFAOYSA-N
XLogP2.18
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 52.18
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 N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide (CID 52936632) is N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide is CC1(C)OB(c2cncc(NS(=O)(=O)c3ccccc3)c2)OC1(C)C.
What is the InChIKey of N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is UXJVHVXONVGHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BN2O4S/c1-16(2)17(3,4)24-18(23-16)13-10-14(12-19-11-13)20-25(21,22)15-8-6-5-7-9-15/h5-12,20H,1-4H3.
What are the key properties of N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 360.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 52936632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).