N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;5-bromo-2-chloropyridin-3-amine;1,1-dichloroethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C36H44B2Br2Cl4N4O8S2 — CID 123840604

IUPACN-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;5-bromo-2-chloropyridin-3-amine;1,1-dichloroethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(Cl)Cl.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Nc1cc(Br)cnc1Cl.O=S(=O)(c1ccccc1)N(c1cc(Br)cnc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H12BrClN2O4S2.C12H24B2O4.C5H4BrClN2.C2H4Cl2/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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-3-1-4(8)5(7)9-2-3;1-2(3)4/h1-12H;1-8H3;1-2H,8H2;2H,1H3
InChIKeyIBMJKMMZDQLPAG-UHFFFAOYSA-N
MW1048.15 g/mol
LogP10.22
Rot. Bonds6

About N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;5-bromo-2-chloropyridin-3-amine;1,1-dichloroethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;5-bromo-2-chloropyridin-3-amine;1,1-dichloroethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 123840604) has the molecular formula C36H44B2Br2Cl4N4O8S2 and a molecular weight of 1048.15 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;5-bromo-2-chloropyridin-3-amine;1,1-dichloroethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;5-bromo-2-chloropyridin-3-amine;1,1-dichloroethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID123840604
Molecular FormulaC36H44B2Br2Cl4N4O8S2
Molecular Weight1048.15 g/mol
Exact Mass1043.99
IUPAC NameN-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;5-bromo-2-chloropyridin-3-amine;1,1-dichloroethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(Cl)Cl.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Nc1cc(Br)cnc1Cl.O=S(=O)(c1ccccc1)N(c1cc(Br)cnc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H12BrClN2O4S2.C12H24B2O4.C5H4BrClN2.C2H4Cl2/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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-3-1-4(8)5(7)9-2-3;1-2(3)4/h1-12H;1-8H3;1-2H,8H2;2H,1H3
InChIKeyIBMJKMMZDQLPAG-UHFFFAOYSA-N
XLogP10.22
TPSA160.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.15
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;5-bromo-2-chloropyridin-3-amine;1,1-dichloroethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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

Launch Full Analysis

Related Compounds

N-(5-bromo-3-pyridinyl)benzenesulfonamide;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
CID 159060289
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
CID 165040432
CID 165040432

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;5-bromo-2-chloropyridin-3-amine;1,1-dichloroethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;5-bromo-2-chloropyridin-3-amine;1,1-dichloroethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 123840604) is N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;5-bromo-2-chloropyridin-3-amine;1,1-dichloroethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;5-bromo-2-chloropyridin-3-amine;1,1-dichloroethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;5-bromo-2-chloropyridin-3-amine;1,1-dichloroethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(Cl)Cl.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Nc1cc(Br)cnc1Cl.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;5-bromo-2-chloropyridin-3-amine;1,1-dichloroethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is IBMJKMMZDQLPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN2O4S2.C12H24B2O4.C5H4BrClN2.C2H4Cl2/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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-3-1-4(8)5(7)9-2-3;1-2(3)4/h1-12H;1-8H3;1-2H,8H2;2H,1H3.
What are the key properties of N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;5-bromo-2-chloropyridin-3-amine;1,1-dichloroethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;5-bromo-2-chloropyridin-3-amine;1,1-dichloroethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1048.15 g/mol, XLogP of 10.22, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;5-bromo-2-chloropyridin-3-amine;1,1-dichloroethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 123840604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).