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

C15H23BFNO4S — CID 164889401

IUPACN-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H23BFNO4S/c1-6-23(19,20)18-10-11-7-12(9-13(17)8-11)16-21-14(2,3)15(4,5)22-16/h7-9,18H,6,10H2,1-5H3
InChIKeyHGRSZHJGGYEQIP-UHFFFAOYSA-N
MW343.23 g/mol
LogP1.56
Rot. Bonds5

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

N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide (PubChem CID 164889401) has the molecular formula C15H23BFNO4S and a molecular weight of 343.23 g/mol. Its IUPAC name is N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide
PubChem CID164889401
Molecular FormulaC15H23BFNO4S
Molecular Weight343.23 g/mol
Exact Mass343.14
IUPAC NameN-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H23BFNO4S/c1-6-23(19,20)18-10-11-7-12(9-13(17)8-11)16-21-14(2,3)15(4,5)22-16/h7-9,18H,6,10H2,1-5H3
InChIKeyHGRSZHJGGYEQIP-UHFFFAOYSA-N
XLogP1.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide?
The IUPAC name of N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide (CID 164889401) is N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide is CCS(=O)(=O)NCc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide?
The InChIKey is HGRSZHJGGYEQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BFNO4S/c1-6-23(19,20)18-10-11-7-12(9-13(17)8-11)16-21-14(2,3)15(4,5)22-16/h7-9,18H,6,10H2,1-5H3.
What are the key properties of N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide?
N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide has a molecular weight of 343.23 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 164889401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).