[3-cyclohexyloxy-4-(2-phenylmethoxyethylsulfonylcarbamoyl)phenoxy]boronic acid

C22H28BNO8S — CID 142758368

IUPAC[3-cyclohexyloxy-4-(2-phenylmethoxyethylsulfonylcarbamoyl)phenoxy]boronic acid
SMILESO=C(NS(=O)(=O)CCOCc1ccccc1)c1ccc(OB(O)O)cc1OC1CCCCC1
InChIInChI=1S/C22H28BNO8S/c25-22(24-33(28,29)14-13-30-16-17-7-3-1-4-8-17)20-12-11-19(32-23(26)27)15-21(20)31-18-9-5-2-6-10-18/h1,3-4,7-8,11-12,15,18,26-27H,2,5-6,9-10,13-14,16H2,(H,24,25)
InChIKeyJXMUVQOEMRCPHG-UHFFFAOYSA-N
MW477.34 g/mol
LogP2.02
Rot. Bonds11

About [3-cyclohexyloxy-4-(2-phenylmethoxyethylsulfonylcarbamoyl)phenoxy]boronic acid

[3-cyclohexyloxy-4-(2-phenylmethoxyethylsulfonylcarbamoyl)phenoxy]boronic acid (PubChem CID 142758368) has the molecular formula C22H28BNO8S and a molecular weight of 477.34 g/mol. Its IUPAC name is [3-cyclohexyloxy-4-(2-phenylmethoxyethylsulfonylcarbamoyl)phenoxy]boronic acid.

Molecular Properties

Compound Name[3-cyclohexyloxy-4-(2-phenylmethoxyethylsulfonylcarbamoyl)phenoxy]boronic acid
PubChem CID142758368
Molecular FormulaC22H28BNO8S
Molecular Weight477.34 g/mol
Exact Mass477.16
IUPAC Name[3-cyclohexyloxy-4-(2-phenylmethoxyethylsulfonylcarbamoyl)phenoxy]boronic acid
SMILESO=C(NS(=O)(=O)CCOCc1ccccc1)c1ccc(OB(O)O)cc1OC1CCCCC1
InChIInChI=1S/C22H28BNO8S/c25-22(24-33(28,29)14-13-30-16-17-7-3-1-4-8-17)20-12-11-19(32-23(26)27)15-21(20)31-18-9-5-2-6-10-18/h1,3-4,7-8,11-12,15,18,26-27H,2,5-6,9-10,13-14,16H2,(H,24,25)
InChIKeyJXMUVQOEMRCPHG-UHFFFAOYSA-N
XLogP2.02
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-cyclohexyloxy-4-methoxycarbonylphenoxy)boronic acid
CID 142758363
[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]boronic acid
CID 67098391
3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 91124193
2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide
CID 67098050
2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
CID 67098009
3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid
CID 11699932
2-cyclohexyloxy-4-methoxybenzoic acid
CID 61269041
benzyl 4-methoxy-2-piperidin-4-yloxybenzoate
CID 71586561
2-cyclopentyloxy-4-propoxybenzoic acid
CID 43472393
2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
CID 11563369
trans-(1R,3R)-3-phenylmethoxycyclohexan-1-ol
CID 14172790
3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid
CID 122067769

Frequently Asked Questions

What is the IUPAC name of [3-cyclohexyloxy-4-(2-phenylmethoxyethylsulfonylcarbamoyl)phenoxy]boronic acid?
The IUPAC name of [3-cyclohexyloxy-4-(2-phenylmethoxyethylsulfonylcarbamoyl)phenoxy]boronic acid (CID 142758368) is [3-cyclohexyloxy-4-(2-phenylmethoxyethylsulfonylcarbamoyl)phenoxy]boronic acid.
What is the SMILES notation for [3-cyclohexyloxy-4-(2-phenylmethoxyethylsulfonylcarbamoyl)phenoxy]boronic acid?
The canonical SMILES for [3-cyclohexyloxy-4-(2-phenylmethoxyethylsulfonylcarbamoyl)phenoxy]boronic acid is O=C(NS(=O)(=O)CCOCc1ccccc1)c1ccc(OB(O)O)cc1OC1CCCCC1.
What is the InChIKey of [3-cyclohexyloxy-4-(2-phenylmethoxyethylsulfonylcarbamoyl)phenoxy]boronic acid?
The InChIKey is JXMUVQOEMRCPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BNO8S/c25-22(24-33(28,29)14-13-30-16-17-7-3-1-4-8-17)20-12-11-19(32-23(26)27)15-21(20)31-18-9-5-2-6-10-18/h1,3-4,7-8,11-12,15,18,26-27H,2,5-6,9-10,13-14,16H2,(H,24,25).
What are the key properties of [3-cyclohexyloxy-4-(2-phenylmethoxyethylsulfonylcarbamoyl)phenoxy]boronic acid?
[3-cyclohexyloxy-4-(2-phenylmethoxyethylsulfonylcarbamoyl)phenoxy]boronic acid has a molecular weight of 477.34 g/mol, XLogP of 2.02, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclohexyloxy-4-(2-phenylmethoxyethylsulfonylcarbamoyl)phenoxy]boronic acid is sourced from PubChem (CID 142758368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).