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

C22H33BFN3O4S — CID 170556435

IUPACN-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide
SMILESCCN(c1cc(B2OC(C)(C)C(C)(C)O2)c(F)c(-c2c(C)nn(C)c2C)c1)S(=O)(=O)CC
InChIInChI=1S/C22H33BFN3O4S/c1-10-27(32(28,29)11-2)16-12-17(19-14(3)25-26(9)15(19)4)20(24)18(13-16)23-30-21(5,6)22(7,8)31-23/h12-13H,10-11H2,1-9H3
InChIKeyVMZVYSYYVMRTIQ-UHFFFAOYSA-N
MW465.40 g/mol
LogP3.32
Rot. Bonds6

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

N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide (PubChem CID 170556435) has the molecular formula C22H33BFN3O4S and a molecular weight of 465.40 g/mol. Its IUPAC name is N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide
PubChem CID170556435
Molecular FormulaC22H33BFN3O4S
Molecular Weight465.40 g/mol
Exact Mass465.23
IUPAC NameN-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide
SMILESCCN(c1cc(B2OC(C)(C)C(C)(C)O2)c(F)c(-c2c(C)nn(C)c2C)c1)S(=O)(=O)CC
InChIInChI=1S/C22H33BFN3O4S/c1-10-27(32(28,29)11-2)16-12-17(19-14(3)25-26(9)15(19)4)20(24)18(13-16)23-30-21(5,6)22(7,8)31-23/h12-13H,10-11H2,1-9H3
InChIKeyVMZVYSYYVMRTIQ-UHFFFAOYSA-N
XLogP3.32
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[4-fluoro-3-(1H-imidazo[4,5-b]pyridin-7-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide
CID 170556454
1,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2795311
4-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde
CID 54910083
2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
CID 107957677
N-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
CID 90313376
5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 138991178
1-ethyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 171526962
2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 164876482
2-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
CID 172645242
1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 156682211
1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 79661557
5-propoxy-2-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde
CID 172651292

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide (CID 170556435) is N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide is CCN(c1cc(B2OC(C)(C)C(C)(C)O2)c(F)c(-c2c(C)nn(C)c2C)c1)S(=O)(=O)CC.
What is the InChIKey of N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide?
The InChIKey is VMZVYSYYVMRTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BFN3O4S/c1-10-27(32(28,29)11-2)16-12-17(19-14(3)25-26(9)15(19)4)20(24)18(13-16)23-30-21(5,6)22(7,8)31-23/h12-13H,10-11H2,1-9H3.
What are the key properties of N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide?
N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide has a molecular weight of 465.40 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 170556435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).