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

C19H20BF4NO4S — CID 164885254

IUPACN-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC1(C)OB(c2ccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c(F)c2)OC1(C)C
InChIInChI=1S/C19H20BF4NO4S/c1-17(2)18(3,4)29-20(28-17)12-9-10-15(14(21)11-12)25-30(26,27)16-8-6-5-7-13(16)19(22,23)24/h5-11,25H,1-4H3
InChIKeyDLIRSVNRMSHXAO-UHFFFAOYSA-N
MW445.24 g/mol
LogP3.94
Rot. Bonds4

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

N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 164885254) has the molecular formula C19H20BF4NO4S and a molecular weight of 445.24 g/mol. Its IUPAC name is N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID164885254
Molecular FormulaC19H20BF4NO4S
Molecular Weight445.24 g/mol
Exact Mass445.11
IUPAC NameN-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC1(C)OB(c2ccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c(F)c2)OC1(C)C
InChIInChI=1S/C19H20BF4NO4S/c1-17(2)18(3,4)29-20(28-17)12-9-10-15(14(21)11-12)25-30(26,27)16-8-6-5-7-13(16)19(22,23)24/h5-11,25H,1-4H3
InChIKeyDLIRSVNRMSHXAO-UHFFFAOYSA-N
XLogP3.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.24
LogP ≤ 53.94
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

2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide
CID 164769176
2-(trifluoromethyl)-N-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]naphthalen-1-yl]benzenesulfonamide
CID 172801513
phenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 100913429
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazine
CID 75487385
2-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
CID 75486703
N-(2,4-dichlorophenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 18289032
2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217
N-(2,4-dimethoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 26979627
4-chloro-N-(2,4-difluorophenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 2506765
5-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 51113768
N-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 132535218
2-fluoro-N-[4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3773683

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide (CID 164885254) is N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide is CC1(C)OB(c2ccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c(F)c2)OC1(C)C.
What is the InChIKey of N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DLIRSVNRMSHXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BF4NO4S/c1-17(2)18(3,4)29-20(28-17)12-9-10-15(14(21)11-12)25-30(26,27)16-8-6-5-7-13(16)19(22,23)24/h5-11,25H,1-4H3.
What are the key properties of N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 445.24 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 164885254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).