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

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

N-(5-bromo-3-pyridinyl)benzenesulfonamide;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 159060289) has the molecular formula C28H30BBrN4O6S2 and a molecular weight of 673.42 g/mol. Its IUPAC name is N-(5-bromo-3-pyridinyl)benzenesulfonamide;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name	N-(5-bromo-3-pyridinyl)benzenesulfonamide;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID	159060289
Molecular Formula	C28H30BBrN4O6S2
Molecular Weight	673.42 g/mol
Exact Mass	672.09
IUPAC Name	N-(5-bromo-3-pyridinyl)benzenesulfonamide;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
SMILES	CC1(C)OB(c2cncc(NS(=O)(=O)c3ccccc3)c2)OC1(C)C.O=S(=O)(Nc1cncc(Br)c1)c1ccccc1
InChI	InChI=1S/C17H21BN2O4S.C11H9BrN2O2S/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;12-9-6-10(8-13-7-9)14-17(15,16)11-4-2-1-3-5-11/h5-12,20H,1-4H3;1-8,14H
InChIKey	JYJMGGVZWQCOOY-UHFFFAOYSA-N
XLogP	4.83
TPSA	136.58 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.42
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-pyridinyl)benzenesulfonamide;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?

The IUPAC name of N-(5-bromo-3-pyridinyl)benzenesulfonamide;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide (CID 159060289) is N-(5-bromo-3-pyridinyl)benzenesulfonamide;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for N-(5-bromo-3-pyridinyl)benzenesulfonamide;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for N-(5-bromo-3-pyridinyl)benzenesulfonamide;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.O=S(=O)(Nc1cncc(Br)c1)c1ccccc1.

What is the InChIKey of N-(5-bromo-3-pyridinyl)benzenesulfonamide;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?

The InChIKey is JYJMGGVZWQCOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BN2O4S.C11H9BrN2O2S/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;12-9-6-10(8-13-7-9)14-17(15,16)11-4-2-1-3-5-11/h5-12,20H,1-4H3;1-8,14H.

What are the key properties of N-(5-bromo-3-pyridinyl)benzenesulfonamide;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?

N-(5-bromo-3-pyridinyl)benzenesulfonamide;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 673.42 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-3-pyridinyl)benzenesulfonamide;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 159060289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).