N-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide

C21H27BBrNO4S — CID 154718567

IUPACN-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CB2OC(C)(C)C(C)(C)O2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H27BBrNO4S/c1-15-6-12-18(13-7-15)29(25,26)24-19(16-8-10-17(23)11-9-16)14-22-27-20(2,3)21(4,5)28-22/h6-13,19,24H,14H2,1-5H3
InChIKeyRUOGZKHQXHXDKH-UHFFFAOYSA-N
MW480.23 g/mol
LogP4.87
Rot. Bonds6

About N-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide

N-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 154718567) has the molecular formula C21H27BBrNO4S and a molecular weight of 480.23 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide
PubChem CID154718567
Molecular FormulaC21H27BBrNO4S
Molecular Weight480.23 g/mol
Exact Mass479.09
IUPAC NameN-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CB2OC(C)(C)C(C)(C)O2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H27BBrNO4S/c1-15-6-12-18(13-7-15)29(25,26)24-19(16-8-10-17(23)11-9-16)14-22-27-20(2,3)21(4,5)28-22/h6-13,19,24H,14H2,1-5H3
InChIKeyRUOGZKHQXHXDKH-UHFFFAOYSA-N
XLogP4.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.23
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzenesulfonamide
CID 102133707
methyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate
CID 132522434
4-methyl-N-[1-(4-methylphenyl)-3-oxopropyl]benzenesulfonamide
CID 102380276
N-[2-(4-bromophenyl)-1-hydroxyethyl]-4-methylbenzenesulfonamide
CID 102530107
N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide
CID 53465731
N-[(R)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 154713228
4-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 154713229
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
4-methyl-N-(3-oxo-1-phenylpropyl)benzenesulfonamide
CID 16743861
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
methyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 132506308
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide (CID 154718567) is N-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CB2OC(C)(C)C(C)(C)O2)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is RUOGZKHQXHXDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BBrNO4S/c1-15-6-12-18(13-7-15)29(25,26)24-19(16-8-10-17(23)11-9-16)14-22-27-20(2,3)21(4,5)28-22/h6-13,19,24H,14H2,1-5H3.
What are the key properties of N-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide?
N-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 480.23 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 154718567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).