N-[2-[2-[(2-methylpropan-2-yl)oxy]acetyl]thiophen-3-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

C22H30BNO6S2 — CID 70933532

IUPACN-[2-[2-[(2-methylpropan-2-yl)oxy]acetyl]thiophen-3-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCC(C)(C)OCC(=O)c1sccc1NS(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H30BNO6S2/c1-20(2,3)28-14-18(25)19-17(11-12-31-19)24-32(26,27)16-10-8-9-15(13-16)23-29-21(4,5)22(6,7)30-23/h8-13,24H,14H2,1-7H3
InChIKeyGZZJQRCFQKAOTB-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.85
Rot. Bonds7

About N-[2-[2-[(2-methylpropan-2-yl)oxy]acetyl]thiophen-3-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

N-[2-[2-[(2-methylpropan-2-yl)oxy]acetyl]thiophen-3-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 70933532) has the molecular formula C22H30BNO6S2 and a molecular weight of 479.43 g/mol. Its IUPAC name is N-[2-[2-[(2-methylpropan-2-yl)oxy]acetyl]thiophen-3-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(2-methylpropan-2-yl)oxy]acetyl]thiophen-3-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
PubChem CID70933532
Molecular FormulaC22H30BNO6S2
Molecular Weight479.43 g/mol
Exact Mass479.16
IUPAC NameN-[2-[2-[(2-methylpropan-2-yl)oxy]acetyl]thiophen-3-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCC(C)(C)OCC(=O)c1sccc1NS(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H30BNO6S2/c1-20(2,3)28-14-18(25)19-17(11-12-31-19)24-32(26,27)16-10-8-9-15(13-16)23-29-21(4,5)22(6,7)30-23/h8-13,24H,14H2,1-7H3
InChIKeyGZZJQRCFQKAOTB-UHFFFAOYSA-N
XLogP3.85
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[2-[(2-methylpropan-2-yl)oxy]acetyl]thiophen-3-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(2-methylpropan-2-yl)oxy]acetyl]thiophen-3-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The IUPAC name of N-[2-[2-[(2-methylpropan-2-yl)oxy]acetyl]thiophen-3-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 70933532) is N-[2-[2-[(2-methylpropan-2-yl)oxy]acetyl]thiophen-3-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-[2-[(2-methylpropan-2-yl)oxy]acetyl]thiophen-3-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[2-[2-[(2-methylpropan-2-yl)oxy]acetyl]thiophen-3-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is CC(C)(C)OCC(=O)c1sccc1NS(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-[2-[2-[(2-methylpropan-2-yl)oxy]acetyl]thiophen-3-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The InChIKey is GZZJQRCFQKAOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BNO6S2/c1-20(2,3)28-14-18(25)19-17(11-12-31-19)24-32(26,27)16-10-8-9-15(13-16)23-29-21(4,5)22(6,7)30-23/h8-13,24H,14H2,1-7H3.
What are the key properties of N-[2-[2-[(2-methylpropan-2-yl)oxy]acetyl]thiophen-3-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
N-[2-[2-[(2-methylpropan-2-yl)oxy]acetyl]thiophen-3-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 479.43 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2-methylpropan-2-yl)oxy]acetyl]thiophen-3-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 70933532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).