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

C16H25BFNO4S — CID 164889402

IUPACN-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H25BFNO4S/c1-11(2)24(20,21)19-10-12-7-13(9-14(18)8-12)17-22-15(3,4)16(5,6)23-17/h7-9,11,19H,10H2,1-6H3
InChIKeyMQYQDONFSPRTJU-UHFFFAOYSA-N
MW357.26 g/mol
LogP1.95
Rot. Bonds5

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

N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propane-2-sulfonamide (PubChem CID 164889402) has the molecular formula C16H25BFNO4S and a molecular weight of 357.26 g/mol. Its IUPAC name is N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propane-2-sulfonamide
PubChem CID164889402
Molecular FormulaC16H25BFNO4S
Molecular Weight357.26 g/mol
Exact Mass357.16
IUPAC NameN-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H25BFNO4S/c1-11(2)24(20,21)19-10-12-7-13(9-14(18)8-12)17-22-15(3,4)16(5,6)23-17/h7-9,11,19H,10H2,1-6H3
InChIKeyMQYQDONFSPRTJU-UHFFFAOYSA-N
XLogP1.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 51.95
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]propane-2-sulfonamide?
The IUPAC name of N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propane-2-sulfonamide (CID 164889402) is N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propane-2-sulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propane-2-sulfonamide?
The canonical SMILES for N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propane-2-sulfonamide is CC(C)S(=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]propane-2-sulfonamide?
The InChIKey is MQYQDONFSPRTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BFNO4S/c1-11(2)24(20,21)19-10-12-7-13(9-14(18)8-12)17-22-15(3,4)16(5,6)23-17/h7-9,11,19H,10H2,1-6H3.
What are the key properties of N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propane-2-sulfonamide?
N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propane-2-sulfonamide has a molecular weight of 357.26 g/mol, XLogP of 1.95, 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]propane-2-sulfonamide is sourced from PubChem (CID 164889402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).