N-butyl-2-[2-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetamide

C19H23BN2O6S — CID 52950291

IUPACN-butyl-2-[2-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetamide
SMILESCCCCNC(=O)Cc1cc(S(=O)(=O)Nc2ccc3c(c2)B(O)OC3)ccc1O
InChIInChI=1S/C19H23BN2O6S/c1-2-3-8-21-19(24)10-14-9-16(6-7-18(14)23)29(26,27)22-15-5-4-13-12-28-20(25)17(13)11-15/h4-7,9,11,22-23,25H,2-3,8,10,12H2,1H3,(H,21,24)
InChIKeyASHQKAWOHFDRIY-UHFFFAOYSA-N
MW418.28 g/mol
LogP0.87
Rot. Bonds8

About N-butyl-2-[2-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetamide

N-butyl-2-[2-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetamide (PubChem CID 52950291) has the molecular formula C19H23BN2O6S and a molecular weight of 418.28 g/mol. Its IUPAC name is N-butyl-2-[2-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[2-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetamide
PubChem CID52950291
Molecular FormulaC19H23BN2O6S
Molecular Weight418.28 g/mol
Exact Mass418.14
IUPAC NameN-butyl-2-[2-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetamide
SMILESCCCCNC(=O)Cc1cc(S(=O)(=O)Nc2ccc3c(c2)B(O)OC3)ccc1O
InChIInChI=1S/C19H23BN2O6S/c1-2-3-8-21-19(24)10-14-9-16(6-7-18(14)23)29(26,27)22-15-5-4-13-12-28-20(25)17(13)11-15/h4-7,9,11,22-23,25H,2-3,8,10,12H2,1H3,(H,21,24)
InChIKeyASHQKAWOHFDRIY-UHFFFAOYSA-N
XLogP0.87
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid
CID 86655221
4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide
CID 67174381
4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide
CID 109058656
4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide
CID 67174531
S-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
CID 147711467
N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
CID 171350170
N-butyl-5-(ethylsulfamoyl)-2-methylbenzamide
CID 35710044
N-dodecyl-2-[4-[2-(dodecylamino)-2-oxoethyl]-2,5-dihydroxyphenyl]acetamide
CID 15131759
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide
CID 59755206
N-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822324
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]heptanamide
CID 54790569
N-butyl-4-[(4-ethylphenyl)sulfamoyl]benzamide
CID 109058620

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[2-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetamide?
The IUPAC name of N-butyl-2-[2-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetamide (CID 52950291) is N-butyl-2-[2-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-butyl-2-[2-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-butyl-2-[2-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetamide is CCCCNC(=O)Cc1cc(S(=O)(=O)Nc2ccc3c(c2)B(O)OC3)ccc1O.
What is the InChIKey of N-butyl-2-[2-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetamide?
The InChIKey is ASHQKAWOHFDRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BN2O6S/c1-2-3-8-21-19(24)10-14-9-16(6-7-18(14)23)29(26,27)22-15-5-4-13-12-28-20(25)17(13)11-15/h4-7,9,11,22-23,25H,2-3,8,10,12H2,1H3,(H,21,24).
What are the key properties of N-butyl-2-[2-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetamide?
N-butyl-2-[2-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 418.28 g/mol, XLogP of 0.87, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[2-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 52950291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).