[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]boronic acid

C16H24BNO7S — CID 67098391

IUPAC[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]boronic acid
SMILESO=C(NS(=O)(=O)CCCO)c1ccc(B(O)O)cc1OC1CCCCC1
InChIInChI=1S/C16H24BNO7S/c19-9-4-10-26(23,24)18-16(20)14-8-7-12(17(21)22)11-15(14)25-13-5-2-1-3-6-13/h7-8,11,13,19,21-22H,1-6,9-10H2,(H,18,20)
InChIKeyJNAIILQHBCEWDC-UHFFFAOYSA-N
MW385.25 g/mol
LogP-0.48
Rot. Bonds8

About [3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]boronic acid

[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]boronic acid (PubChem CID 67098391) has the molecular formula C16H24BNO7S and a molecular weight of 385.25 g/mol. Its IUPAC name is [3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]boronic acid
PubChem CID67098391
Molecular FormulaC16H24BNO7S
Molecular Weight385.25 g/mol
Exact Mass385.14
IUPAC Name[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]boronic acid
SMILESO=C(NS(=O)(=O)CCCO)c1ccc(B(O)O)cc1OC1CCCCC1
InChIInChI=1S/C16H24BNO7S/c19-9-4-10-26(23,24)18-16(20)14-8-7-12(17(21)22)11-15(14)25-13-5-2-1-3-6-13/h7-8,11,13,19,21-22H,1-6,9-10H2,(H,18,20)
InChIKeyJNAIILQHBCEWDC-UHFFFAOYSA-N
XLogP-0.48
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-cyclohexyloxy-4-methoxycarbonylphenyl)boronic acid
CID 24822808
2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
CID 67098009
3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 91124193
2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid
CID 67098253
[3-cyclohexyloxy-4-(2-phenylmethoxyethylsulfonylcarbamoyl)phenoxy]boronic acid
CID 142758368
2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
CID 11563369
(3-cyclohexyloxy-4-sulfamoylphenyl)boronic acid
CID 67097987
(3-cycloheptyloxy-4-fluorophenyl)boronic acid
CID 114674835
2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide
CID 67098050
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(4-hydroxybutylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
CID 67098204
tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 91456200
4-chloro-2-cyclohexyloxybenzoic acid
CID 61379499

Frequently Asked Questions

What is the IUPAC name of [3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]boronic acid?
The IUPAC name of [3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]boronic acid (CID 67098391) is [3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for [3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for [3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]boronic acid is O=C(NS(=O)(=O)CCCO)c1ccc(B(O)O)cc1OC1CCCCC1.
What is the InChIKey of [3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]boronic acid?
The InChIKey is JNAIILQHBCEWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO7S/c19-9-4-10-26(23,24)18-16(20)14-8-7-12(17(21)22)11-15(14)25-13-5-2-1-3-6-13/h7-8,11,13,19,21-22H,1-6,9-10H2,(H,18,20).
What are the key properties of [3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]boronic acid?
[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]boronic acid has a molecular weight of 385.25 g/mol, XLogP of -0.48, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 67098391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).