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

C28H28BBrCl2N4O6S2 — CID 159784483

IUPACN-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
SMILESCC1(C)OB(c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)OC1(C)C.O=S(=O)(Nc1cc(Br)cnc1Cl)c1ccccc1
InChIInChI=1S/C17H20BClN2O4S.C11H8BrClN2O2S/c1-16(2)17(3,4)25-18(24-16)12-10-14(15(19)20-11-12)21-26(22,23)13-8-6-5-7-9-13;12-8-6-10(11(13)14-7-8)15-18(16,17)9-4-2-1-3-5-9/h5-11,21H,1-4H3;1-7,15H
InChIKeyNHTXMDCCFKRZEU-UHFFFAOYSA-N
MW742.31 g/mol
LogP6.13
Rot. Bonds7

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

N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 159784483) has the molecular formula C28H28BBrCl2N4O6S2 and a molecular weight of 742.31 g/mol. Its IUPAC name is N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID159784483
Molecular FormulaC28H28BBrCl2N4O6S2
Molecular Weight742.31 g/mol
Exact Mass740.01
IUPAC NameN-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
SMILESCC1(C)OB(c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)OC1(C)C.O=S(=O)(Nc1cc(Br)cnc1Cl)c1ccccc1
InChIInChI=1S/C17H20BClN2O4S.C11H8BrClN2O2S/c1-16(2)17(3,4)25-18(24-16)12-10-14(15(19)20-11-12)21-26(22,23)13-8-6-5-7-9-13;12-8-6-10(11(13)14-7-8)15-18(16,17)9-4-2-1-3-5-9/h5-11,21H,1-4H3;1-7,15H
InChIKeyNHTXMDCCFKRZEU-UHFFFAOYSA-N
XLogP6.13
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.31
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide (CID 159784483) is N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide is CC1(C)OB(c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)OC1(C)C.O=S(=O)(Nc1cc(Br)cnc1Cl)c1ccccc1.
What is the InChIKey of N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is NHTXMDCCFKRZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BClN2O4S.C11H8BrClN2O2S/c1-16(2)17(3,4)25-18(24-16)12-10-14(15(19)20-11-12)21-26(22,23)13-8-6-5-7-9-13;12-8-6-10(11(13)14-7-8)15-18(16,17)9-4-2-1-3-5-9/h5-11,21H,1-4H3;1-7,15H.
What are the key properties of N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 742.31 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 159784483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).