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

C19H23BClFN2O4S — CID 160766678

IUPAC2-chloro-N-[2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCCc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C19H23BClFN2O4S/c1-6-15-16(24-29(25,26)17-8-7-13(22)10-14(17)21)9-12(11-23-15)20-27-18(2,3)19(4,5)28-20/h7-11,24H,6H2,1-5H3
InChIKeyQTKNRTJLYGCXPD-UHFFFAOYSA-N
MW440.73 g/mol
LogP3.54
Rot. Bonds5

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

2-chloro-N-[2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 160766678) has the molecular formula C19H23BClFN2O4S and a molecular weight of 440.73 g/mol. Its IUPAC name is 2-chloro-N-[2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID160766678
Molecular FormulaC19H23BClFN2O4S
Molecular Weight440.73 g/mol
Exact Mass440.11
IUPAC Name2-chloro-N-[2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCCc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C19H23BClFN2O4S/c1-6-15-16(24-29(25,26)17-8-7-13(22)10-14(17)21)9-12(11-23-15)20-27-18(2,3)19(4,5)28-20/h7-11,24H,6H2,1-5H3
InChIKeyQTKNRTJLYGCXPD-UHFFFAOYSA-N
XLogP3.54
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.73
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
CID 123322332
5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide
CID 164580814
2,4-difluorobenzenesulfonyl chloride;2,4-difluoro-N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
CID 159869027
2-chloro-N-(4-chloronaphthalen-1-yl)-4-fluorobenzenesulfonamide
CID 3875086
N-[2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-hydroxybenzenesulfonamide
CID 90102129
N-(3,5-difluorophenyl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide
CID 67982664
2-chloro-N-ethyl-4-fluorobenzenesulfonamide
CID 18338331
N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide
CID 89499592
2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-ethylbenzoic acid
CID 10338417
2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide
CID 164769176
2-chloro-4-fluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide
CID 47154361
2-chloro-N-[2-[(2-chloro-4-fluorophenyl)sulfonylamino]ethyl]-4-fluorobenzenesulfonamide
CID 52565640

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 160766678) is 2-chloro-N-[2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is CCc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-N-[2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is QTKNRTJLYGCXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BClFN2O4S/c1-6-15-16(24-29(25,26)17-8-7-13(22)10-14(17)21)9-12(11-23-15)20-27-18(2,3)19(4,5)28-20/h7-11,24H,6H2,1-5H3.
What are the key properties of 2-chloro-N-[2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
2-chloro-N-[2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 440.73 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 160766678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).