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

C17H19BClFN2O4S — CID 53363355

IUPACN-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCC1(C)OB(c2cnc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)OC1(C)C
InChIInChI=1S/C17H19BClFN2O4S/c1-16(2)17(3,4)26-18(25-16)11-9-14(15(19)21-10-11)22-27(23,24)13-7-5-12(20)6-8-13/h5-10,22H,1-4H3
InChIKeyGHXSQCYJFLBHDG-UHFFFAOYSA-N
MW412.68 g/mol
LogP2.97
Rot. Bonds4

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

N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 53363355) has the molecular formula C17H19BClFN2O4S and a molecular weight of 412.68 g/mol. Its IUPAC name is N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID53363355
Molecular FormulaC17H19BClFN2O4S
Molecular Weight412.68 g/mol
Exact Mass412.08
IUPAC NameN-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCC1(C)OB(c2cnc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)OC1(C)C
InChIInChI=1S/C17H19BClFN2O4S/c1-16(2)17(3,4)26-18(25-16)11-9-14(15(19)21-10-11)22-27(23,24)13-7-5-12(20)6-8-13/h5-10,22H,1-4H3
InChIKeyGHXSQCYJFLBHDG-UHFFFAOYSA-N
XLogP2.97
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.68
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 53363355) is N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is CC1(C)OB(c2cnc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)OC1(C)C.
What is the InChIKey of N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is GHXSQCYJFLBHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BClFN2O4S/c1-16(2)17(3,4)26-18(25-16)11-9-14(15(19)21-10-11)22-27(23,24)13-7-5-12(20)6-8-13/h5-10,22H,1-4H3.
What are the key properties of N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 412.68 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 53363355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).