4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide

C18H22BFN2O5S — CID 175145111

IUPAC4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)nc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H22BFN2O5S/c1-17(2)18(3,4)27-19(26-17)15-11-10-14(25-5)16(21-15)22-28(23,24)13-8-6-12(20)7-9-13/h6-11H,1-5H3,(H,21,22)
InChIKeyLCIGZRSLXIXAEU-UHFFFAOYSA-N
MW408.26 g/mol
LogP2.33
Rot. Bonds5

About 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide

4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide (PubChem CID 175145111) has the molecular formula C18H22BFN2O5S and a molecular weight of 408.26 g/mol. Its IUPAC name is 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide
PubChem CID175145111
Molecular FormulaC18H22BFN2O5S
Molecular Weight408.26 g/mol
Exact Mass408.13
IUPAC Name4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)nc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H22BFN2O5S/c1-17(2)18(3,4)27-19(26-17)15-11-10-14(25-5)16(21-15)22-28(23,24)13-8-6-12(20)7-9-13/h6-11H,1-5H3,(H,21,22)
InChIKeyLCIGZRSLXIXAEU-UHFFFAOYSA-N
XLogP2.33
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-3-sulfonamide
CID 175147145
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 2290578
N-(2,3-dimethoxyphenyl)-4-fluorobenzenesulfonamide
CID 3576205
4-fluoro-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]benzenesulfonamide
CID 8519475
4-fluoro-N-[2-methoxy-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3463733
4-fluoro-N-[5-(methanesulfonamido)-2-methoxyphenyl]benzenesulfonamide
CID 8903058
N-[4-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]-4-fluorobenzenesulfonamide
CID 110402703
N-(5-acetyl-2-methoxyphenyl)-4-fluorobenzenesulfonamide
CID 82156500
4-chloro-N-(5-fluoro-2-methoxyphenyl)benzenesulfonamide
CID 110776607
2,6-dimethoxy-N-[4-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 169078780
4-fluoro-N-[3-[(4-methoxyphenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide
CID 1385919
4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide
CID 58696166

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide (CID 175145111) is 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide is COc1ccc(B2OC(C)(C)C(C)(C)O2)nc1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide?
The InChIKey is LCIGZRSLXIXAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BFN2O5S/c1-17(2)18(3,4)27-19(26-17)15-11-10-14(25-5)16(21-15)22-28(23,24)13-8-6-12(20)7-9-13/h6-11H,1-5H3,(H,21,22).
What are the key properties of 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide?
4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide has a molecular weight of 408.26 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 175145111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).