4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one

C18H20BNO5S — CID 58343983

IUPAC4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one
SMILESCC(=O)CCc1cc(N)ccc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C18H20BNO5S/c1-12(21)2-4-14-9-16(20)6-7-18(14)26(23,24)11-13-3-5-15-10-25-19(22)17(15)8-13/h3,5-9,22H,2,4,10-11,20H2,1H3
InChIKeyXKZHFDFALMLKSD-UHFFFAOYSA-N
MW373.24 g/mol
LogP0.98
Rot. Bonds6

About 4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one

4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one (PubChem CID 58343983) has the molecular formula C18H20BNO5S and a molecular weight of 373.24 g/mol. Its IUPAC name is 4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one
PubChem CID58343983
Molecular FormulaC18H20BNO5S
Molecular Weight373.24 g/mol
Exact Mass373.12
IUPAC Name4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one
SMILESCC(=O)CCc1cc(N)ccc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C18H20BNO5S/c1-12(21)2-4-14-9-16(20)6-7-18(14)26(23,24)11-13-3-5-15-10-25-19(22)17(15)8-13/h3,5-9,22H,2,4,10-11,20H2,1H3
InChIKeyXKZHFDFALMLKSD-UHFFFAOYSA-N
XLogP0.98
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one
CID 58413752
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
carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
CID 123958905
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one
CID 58344015
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
2-[5-amino-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]ethanol
CID 58344077
1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
CID 58413829
4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide
CID 67174531
4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methylbenzenesulfonamide
CID 67173761
methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
CID 58413774

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one?
The IUPAC name of 4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one (CID 58343983) is 4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one.
What is the SMILES notation for 4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one?
The canonical SMILES for 4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one is CC(=O)CCc1cc(N)ccc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2.
What is the InChIKey of 4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one?
The InChIKey is XKZHFDFALMLKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BNO5S/c1-12(21)2-4-14-9-16(20)6-7-18(14)26(23,24)11-13-3-5-15-10-25-19(22)17(15)8-13/h3,5-9,22H,2,4,10-11,20H2,1H3.
What are the key properties of 4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one?
4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one has a molecular weight of 373.24 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one is sourced from PubChem (CID 58343983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).