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

C18H23BN2O4S — CID 123509194

IUPACN-(2-methyl-3-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCc1ncccc1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H23BN2O4S/c1-13-16(7-6-12-20-13)21-26(22,23)15-10-8-14(9-11-15)19-24-17(2,3)18(4,5)25-19/h6-12,21H,1-5H3
InChIKeyPWACOYMVEYOWDO-UHFFFAOYSA-N
MW374.27 g/mol
LogP2.49
Rot. Bonds4

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

N-(2-methyl-3-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 123509194) has the molecular formula C18H23BN2O4S and a molecular weight of 374.27 g/mol. Its IUPAC name is N-(2-methyl-3-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methyl-3-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
PubChem CID123509194
Molecular FormulaC18H23BN2O4S
Molecular Weight374.27 g/mol
Exact Mass374.15
IUPAC NameN-(2-methyl-3-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCc1ncccc1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H23BN2O4S/c1-13-16(7-6-12-20-13)21-26(22,23)15-10-8-14(9-11-15)19-24-17(2,3)18(4,5)25-19/h6-12,21H,1-5H3
InChIKeyPWACOYMVEYOWDO-UHFFFAOYSA-N
XLogP2.49
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-methyl-3-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The IUPAC name of N-(2-methyl-3-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 123509194) is N-(2-methyl-3-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(2-methyl-3-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The canonical SMILES for N-(2-methyl-3-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is Cc1ncccc1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N-(2-methyl-3-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The InChIKey is PWACOYMVEYOWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O4S/c1-13-16(7-6-12-20-13)21-26(22,23)15-10-8-14(9-11-15)19-24-17(2,3)18(4,5)25-19/h6-12,21H,1-5H3.
What are the key properties of N-(2-methyl-3-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
N-(2-methyl-3-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 374.27 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 123509194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).