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

C15H21BFNO4S — CID 140824552

IUPACN-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylethenesulfonamide
SMILESC=CS(=O)(=O)N(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C15H21BFNO4S/c1-7-23(19,20)18(6)12-10-8-9-11(13(12)17)16-21-14(2,3)15(4,5)22-16/h7-10H,1H2,2-6H3
InChIKeyXRCZFTBPMZKTTL-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.03
Rot. Bonds4

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

N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylethenesulfonamide (PubChem CID 140824552) has the molecular formula C15H21BFNO4S and a molecular weight of 341.21 g/mol. Its IUPAC name is N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylethenesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylethenesulfonamide
PubChem CID140824552
Molecular FormulaC15H21BFNO4S
Molecular Weight341.21 g/mol
Exact Mass341.13
IUPAC NameN-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylethenesulfonamide
SMILESC=CS(=O)(=O)N(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C15H21BFNO4S/c1-7-23(19,20)18(6)12-10-8-9-11(13(12)17)16-21-14(2,3)15(4,5)22-16/h7-10H,1H2,2-6H3
InChIKeyXRCZFTBPMZKTTL-UHFFFAOYSA-N
XLogP2.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
CID 90313376
2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86810536
2,3-difluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 156807464
1,1-difluoro-N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 164658412
2-(diethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 75487315
2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 131676836
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 130046624
2-fluoro-N-methyl-N-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 140918741
2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 99738339
2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 102493581
N-[2-ethenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine
CID 123292561
2-(7,8-difluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155630229

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylethenesulfonamide?
The IUPAC name of N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylethenesulfonamide (CID 140824552) is N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylethenesulfonamide.
What is the SMILES notation for N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylethenesulfonamide?
The canonical SMILES for N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylethenesulfonamide is C=CS(=O)(=O)N(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1F.
What is the InChIKey of N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylethenesulfonamide?
The InChIKey is XRCZFTBPMZKTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BFNO4S/c1-7-23(19,20)18(6)12-10-8-9-11(13(12)17)16-21-14(2,3)15(4,5)22-16/h7-10H,1H2,2-6H3.
What are the key properties of N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylethenesulfonamide?
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylethenesulfonamide has a molecular weight of 341.21 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylethenesulfonamide is sourced from PubChem (CID 140824552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).