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

C22H28BNO5S — CID 71285701

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C22H28BNO5S/c1-6-30(26,27)19-13-7-16(8-14-19)15-20(25)24-18-11-9-17(10-12-18)23-28-21(2,3)22(4,5)29-23/h7-14H,6,15H2,1-5H3,(H,24,25)
InChIKeyNZDKYVSDTCOBJA-UHFFFAOYSA-N
MW429.35 g/mol
LogP2.96
Rot. Bonds6

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

2-(4-ethylsulfonylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (PubChem CID 71285701) has the molecular formula C22H28BNO5S and a molecular weight of 429.35 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
PubChem CID71285701
Molecular FormulaC22H28BNO5S
Molecular Weight429.35 g/mol
Exact Mass429.18
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C22H28BNO5S/c1-6-30(26,27)19-13-7-16(8-14-19)15-20(25)24-18-11-9-17(10-12-18)23-28-21(2,3)22(4,5)29-23/h7-14H,6,15H2,1-5H3,(H,24,25)
InChIKeyNZDKYVSDTCOBJA-UHFFFAOYSA-N
XLogP2.96
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylsulfonylphenyl)-N-(4-nitrophenyl)acetamide
CID 18587060
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-[[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
CID 132608953
2-(4-ethylsulfonylphenyl)-N-[4-(2-methoxypropan-2-yl)phenyl]acetamide
CID 155529665
2-(4-ethylsulfonylphenyl)-N-[4-(hydroxyiminomethyl)phenyl]acetamide
CID 175369454
N-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118395806
3-(4-cyanophenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 174115580
2-(3-chlorophenyl)-N-(4-ethylsulfonylphenyl)acetamide
CID 110778659
4-(4-ethylsulfonylanilino)-4-oxobutanoic acid
CID 54867875
N-[4-[2-(2,3-dihydroindol-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 164615346
[2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 2-(4-bromophenyl)acetate
CID 154573599
2-(tert-butylamino)-N-(4-ethylsulfonylphenyl)acetamide
CID 78923640
4-amino-N-(4-ethylsulfonylphenyl)butanamide
CID 43704501

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (CID 71285701) is 2-(4-ethylsulfonylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The InChIKey is NZDKYVSDTCOBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BNO5S/c1-6-30(26,27)19-13-7-16(8-14-19)15-20(25)24-18-11-9-17(10-12-18)23-28-21(2,3)22(4,5)29-23/h7-14H,6,15H2,1-5H3,(H,24,25).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide has a molecular weight of 429.35 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is sourced from PubChem (CID 71285701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).