3-(2-boronoethyl)-2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid

C17H19BN2O8S — CID 152549194

IUPAC3-(2-boronoethyl)-2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid
SMILESO=C(O)c1c(OC2CN(S(=O)(=O)c3cccnc3)C2)ccc(CCB(O)O)c1O
InChIInChI=1S/C17H19BN2O8S/c21-16-11(5-6-18(24)25)3-4-14(15(16)17(22)23)28-12-9-20(10-12)29(26,27)13-2-1-7-19-8-13/h1-4,7-8,12,21,24-25H,5-6,9-10H2,(H,22,23)
InChIKeyYNCXOZLNIAUZRR-UHFFFAOYSA-N
MW422.22 g/mol
LogP-0.05
Rot. Bonds8

About 3-(2-boronoethyl)-2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid

3-(2-boronoethyl)-2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid (PubChem CID 152549194) has the molecular formula C17H19BN2O8S and a molecular weight of 422.22 g/mol. Its IUPAC name is 3-(2-boronoethyl)-2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid.

Molecular Properties

Compound Name3-(2-boronoethyl)-2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid
PubChem CID152549194
Molecular FormulaC17H19BN2O8S
Molecular Weight422.22 g/mol
Exact Mass422.10
IUPAC Name3-(2-boronoethyl)-2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid
SMILESO=C(O)c1c(OC2CN(S(=O)(=O)c3cccnc3)C2)ccc(CCB(O)O)c1O
InChIInChI=1S/C17H19BN2O8S/c21-16-11(5-6-18(24)25)3-4-14(15(16)17(22)23)28-12-9-20(10-12)29(26,27)13-2-1-7-19-8-13/h1-4,7-8,12,21,24-25H,5-6,9-10H2,(H,22,23)
InChIKeyYNCXOZLNIAUZRR-UHFFFAOYSA-N
XLogP-0.05
TPSA157.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid
CID 147166354
2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid
CID 155601036
6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 151005809
3-(2-boronoethyl)-2-hydroxy-6-[1-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid
CID 151709852
2-(1-pyridin-3-ylsulfonylpiperidin-4-yl)oxyacetic acid
CID 63877172
2-methyl-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxypyridine
CID 122249733
2-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxypyridine
CID 122247345
1-pyridin-3-ylsulfonylazetidin-3-ol
CID 63105318
6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid
CID 163677364
3-chloro-4-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)oxypyridine
CID 119100292
N,N-dimethyl-1-pyridin-3-ylsulfonylazetidine-3-carboxamide
CID 95815582
2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetic acid
CID 43521604

Frequently Asked Questions

What is the IUPAC name of 3-(2-boronoethyl)-2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid?
The IUPAC name of 3-(2-boronoethyl)-2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid (CID 152549194) is 3-(2-boronoethyl)-2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid.
What is the SMILES notation for 3-(2-boronoethyl)-2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid?
The canonical SMILES for 3-(2-boronoethyl)-2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid is O=C(O)c1c(OC2CN(S(=O)(=O)c3cccnc3)C2)ccc(CCB(O)O)c1O.
What is the InChIKey of 3-(2-boronoethyl)-2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid?
The InChIKey is YNCXOZLNIAUZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BN2O8S/c21-16-11(5-6-18(24)25)3-4-14(15(16)17(22)23)28-12-9-20(10-12)29(26,27)13-2-1-7-19-8-13/h1-4,7-8,12,21,24-25H,5-6,9-10H2,(H,22,23).
What are the key properties of 3-(2-boronoethyl)-2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid?
3-(2-boronoethyl)-2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid has a molecular weight of 422.22 g/mol, XLogP of -0.05, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-boronoethyl)-2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid is sourced from PubChem (CID 152549194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).