2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide

C19H22BF2NO4S — CID 164769176

IUPAC2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)c1
InChIInChI=1S/C19H22BF2NO4S/c1-12-6-8-14(21)17(10-12)28(24,25)23-16-9-7-13(11-15(16)22)20-26-18(2,3)19(4,5)27-20/h6-11,23H,1-5H3
InChIKeyBXLGZQBWLKORRJ-UHFFFAOYSA-N
MW409.26 g/mol
LogP3.37
Rot. Bonds4

About 2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide

2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide (PubChem CID 164769176) has the molecular formula C19H22BF2NO4S and a molecular weight of 409.26 g/mol. Its IUPAC name is 2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide
PubChem CID164769176
Molecular FormulaC19H22BF2NO4S
Molecular Weight409.26 g/mol
Exact Mass409.13
IUPAC Name2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)c1
InChIInChI=1S/C19H22BF2NO4S/c1-12-6-8-14(21)17(10-12)28(24,25)23-16-9-7-13(11-15(16)22)20-26-18(2,3)19(4,5)27-20/h6-11,23H,1-5H3
InChIKeyBXLGZQBWLKORRJ-UHFFFAOYSA-N
XLogP3.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 164885254
2-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
CID 75486703
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazine
CID 75487385
4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
CID 169370628
5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide
CID 164580814
4-chloro-2-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
CID 123322332
2-[(2-fluoro-5-methylphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114826
N-(2-fluoro-4-methylphenyl)-2-hydroxybenzenesulfonamide
CID 81241392
phenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 100913429
N,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 151988900
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
2,4-dimethyl-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 8500544

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide (CID 164769176) is 2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide is Cc1ccc(F)c(S(=O)(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)c1.
What is the InChIKey of 2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide?
The InChIKey is BXLGZQBWLKORRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BF2NO4S/c1-12-6-8-14(21)17(10-12)28(24,25)23-16-9-7-13(11-15(16)22)20-26-18(2,3)19(4,5)27-20/h6-11,23H,1-5H3.
What are the key properties of 2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide?
2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide has a molecular weight of 409.26 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 164769176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).