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

C21H28BNO5S — CID 166594078

IUPACN-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H28BNO5S/c1-6-29(24,25)23-17-12-13-19(26-15-16-10-8-7-9-11-16)18(14-17)22-27-20(2,3)21(4,5)28-22/h7-14,23H,6,15H2,1-5H3
InChIKeyDNXNRPREFLLLFQ-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.33
Rot. Bonds7

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

N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide (PubChem CID 166594078) has the molecular formula C21H28BNO5S and a molecular weight of 417.34 g/mol. Its IUPAC name is N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
PubChem CID166594078
Molecular FormulaC21H28BNO5S
Molecular Weight417.34 g/mol
Exact Mass417.18
IUPAC NameN-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H28BNO5S/c1-6-29(24,25)23-17-12-13-19(26-15-16-10-8-7-9-11-16)18(14-17)22-27-20(2,3)21(4,5)28-22/h7-14,23H,6,15H2,1-5H3
InChIKeyDNXNRPREFLLLFQ-UHFFFAOYSA-N
XLogP3.33
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.33
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

N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide
CID 166594077
4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
(E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one
CID 171853439
4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140810430
2-(5-tert-butyl-2-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895231
4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 166456071
N-[4-propan-2-yloxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 166594072
4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171836504
2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890927
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085
N-(4-nitro-2-phenylmethoxyphenyl)ethanesulfonamide
CID 91441095

Frequently Asked Questions

What is the IUPAC name of N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide (CID 166594078) is N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
The InChIKey is DNXNRPREFLLLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BNO5S/c1-6-29(24,25)23-17-12-13-19(26-15-16-10-8-7-9-11-16)18(14-17)22-27-20(2,3)21(4,5)28-22/h7-14,23H,6,15H2,1-5H3.
What are the key properties of N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide has a molecular weight of 417.34 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 166594078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).