N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide

C17H12BrClN2O4S2 — CID 58357226

IUPACN-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(c1cc(Br)cnc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H12BrClN2O4S2/c18-13-11-16(17(19)20-12-13)21(26(22,23)14-7-3-1-4-8-14)27(24,25)15-9-5-2-6-10-15/h1-12H
InChIKeyWZTREWQMWRPVOA-UHFFFAOYSA-N
MW487.78 g/mol
LogP4.08
Rot. Bonds5

About N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide

N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide (PubChem CID 58357226) has the molecular formula C17H12BrClN2O4S2 and a molecular weight of 487.78 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide
PubChem CID58357226
Molecular FormulaC17H12BrClN2O4S2
Molecular Weight487.78 g/mol
Exact Mass485.91
IUPAC NameN-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(c1cc(Br)cnc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H12BrClN2O4S2/c18-13-11-16(17(19)20-12-13)21(26(22,23)14-7-3-1-4-8-14)27(24,25)15-9-5-2-6-10-15/h1-12H
InChIKeyWZTREWQMWRPVOA-UHFFFAOYSA-N
XLogP4.08
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.78
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide?
The IUPAC name of N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide (CID 58357226) is N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide?
The canonical SMILES for N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide is O=S(=O)(c1ccccc1)N(c1cc(Br)cnc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide?
The InChIKey is WZTREWQMWRPVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN2O4S2/c18-13-11-16(17(19)20-12-13)21(26(22,23)14-7-3-1-4-8-14)27(24,25)15-9-5-2-6-10-15/h1-12H.
What are the key properties of N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide?
N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide has a molecular weight of 487.78 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 58357226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).