1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one

C21H20BNO6S — CID 58344015

IUPAC1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)c(Cc2ncco2)c1
InChIInChI=1S/C21H20BNO6S/c1-14(24)8-15-3-5-20(18(9-15)11-21-23-6-7-28-21)30(26,27)13-16-2-4-17-12-29-22(25)19(17)10-16/h2-7,9-10,25H,8,11-13H2,1H3
InChIKeyPGOPXQCDWHCYLO-UHFFFAOYSA-N
MW425.27 g/mol
LogP1.59
Rot. Bonds7

About 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one

1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one (PubChem CID 58344015) has the molecular formula C21H20BNO6S and a molecular weight of 425.27 g/mol. Its IUPAC name is 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one
PubChem CID58344015
Molecular FormulaC21H20BNO6S
Molecular Weight425.27 g/mol
Exact Mass425.11
IUPAC Name1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)c(Cc2ncco2)c1
InChIInChI=1S/C21H20BNO6S/c1-14(24)8-15-3-5-20(18(9-15)11-21-23-6-7-28-21)30(26,27)13-16-2-4-17-12-29-22(25)19(17)10-16/h2-7,9-10,25H,8,11-13H2,1H3
InChIKeyPGOPXQCDWHCYLO-UHFFFAOYSA-N
XLogP1.59
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one
CID 158733361
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one
CID 58343983
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one
CID 58413752
azane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate
CID 161381903
carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
CID 123958905
1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
CID 58413829
3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine
CID 159013939
acetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride
CID 161373513
methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
CID 58413774
ethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
CID 58413782
N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
CID 171350170

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one (CID 58344015) is 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one is CC(=O)Cc1ccc(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)c(Cc2ncco2)c1.
What is the InChIKey of 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one?
The InChIKey is PGOPXQCDWHCYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BNO6S/c1-14(24)8-15-3-5-20(18(9-15)11-21-23-6-7-28-21)30(26,27)13-16-2-4-17-12-29-22(25)19(17)10-16/h2-7,9-10,25H,8,11-13H2,1H3.
What are the key properties of 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one?
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one has a molecular weight of 425.27 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one is sourced from PubChem (CID 58344015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).