N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide

C15H14BNO5S — CID 171350170

IUPACN-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)B(O)OC2)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14BNO5S/c18-15(17-23(20,21)13-4-2-1-3-5-13)9-11-6-7-12-10-22-16(19)14(12)8-11/h1-8,19H,9-10H2,(H,17,18)
InChIKeyYVELWDCQEXOVON-UHFFFAOYSA-N
MW331.16 g/mol
LogP-0.05
Rot. Bonds4

About N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide

N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide (PubChem CID 171350170) has the molecular formula C15H14BNO5S and a molecular weight of 331.16 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
PubChem CID171350170
Molecular FormulaC15H14BNO5S
Molecular Weight331.16 g/mol
Exact Mass331.07
IUPAC NameN-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)B(O)OC2)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14BNO5S/c18-15(17-23(20,21)13-4-2-1-3-5-13)9-11-6-7-12-10-22-16(19)14(12)8-11/h1-8,19H,9-10H2,(H,17,18)
InChIKeyYVELWDCQEXOVON-UHFFFAOYSA-N
XLogP-0.05
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
CID 171357234
N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]benzamide
CID 171347957
6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole
CID 54580236
3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
CID 57387598
3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine
CID 159013939
N-(benzenesulfonyl)-2-(4-hydroxyphenyl)acetamide
CID 139754141
N-(benzenesulfonyl)-2-(4-bromophenyl)acetamide
CID 47108713
N-(1-hydroxy-3,5-dihydro-2,1-benzoxaborol-5-id-6-yl)benzenesulfonamide;rhenium
CID 149211697
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide
CID 67346877
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone
CID 147212323
6-(benzenesulfonylmethyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 58413852
4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile
CID 58404092

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide?
The IUPAC name of N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide (CID 171350170) is N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide?
The canonical SMILES for N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide is O=C(Cc1ccc2c(c1)B(O)OC2)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide?
The InChIKey is YVELWDCQEXOVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BNO5S/c18-15(17-23(20,21)13-4-2-1-3-5-13)9-11-6-7-12-10-22-16(19)14(12)8-11/h1-8,19H,9-10H2,(H,17,18).
What are the key properties of N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide?
N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide has a molecular weight of 331.16 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide is sourced from PubChem (CID 171350170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).