[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid

C15H15BN2O7S — CID 123621533

IUPAC[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)B(O)OC3)c(NC(=O)O)c1
InChIInChI=1S/C15H15BN2O7S/c1-24-11-4-5-14(13(7-11)17-15(19)20)26(22,23)18-10-3-2-9-8-25-16(21)12(9)6-10/h2-7,17-18,21H,8H2,1H3,(H,19,20)
InChIKeyJVFYFWHGAQEMIL-UHFFFAOYSA-N
MW378.17 g/mol
LogP0.80
Rot. Bonds5

About [2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid

[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid (PubChem CID 123621533) has the molecular formula C15H15BN2O7S and a molecular weight of 378.17 g/mol. Its IUPAC name is [2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid.

Molecular Properties

Compound Name[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid
PubChem CID123621533
Molecular FormulaC15H15BN2O7S
Molecular Weight378.17 g/mol
Exact Mass378.07
IUPAC Name[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)B(O)OC3)c(NC(=O)O)c1
InChIInChI=1S/C15H15BN2O7S/c1-24-11-4-5-14(13(7-11)17-15(19)20)26(22,23)18-10-3-2-9-8-25-16(21)12(9)6-10/h2-7,17-18,21H,8H2,1H3,(H,19,20)
InChIKeyJVFYFWHGAQEMIL-UHFFFAOYSA-N
XLogP0.80
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 67174527
[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-methylbenzenesulfonamide
CID 67173761
2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid
CID 67175096
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide
CID 59755206
(4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
CID 139270772
N-(3,4-dimethylphenyl)-2,4-dimethoxybenzenesulfonamide
CID 19683549
[4-[(4-methoxy-2-methylphenyl)sulfonylamino]phenyl]urea
CID 47062796
4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide
CID 67174531
4-methoxy-N-(4-methoxy-3-methylphenyl)-2-methylbenzenesulfonamide
CID 110776438
N-(3-amino-4-methylphenyl)-4-methoxy-2-methylbenzenesulfonamide
CID 39439925
N-[2-[(2,4-dimethylphenyl)sulfonylamino]-4-methoxyphenyl]acetamide
CID 60579365

Frequently Asked Questions

What is the IUPAC name of [2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid?
The IUPAC name of [2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid (CID 123621533) is [2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid.
What is the SMILES notation for [2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid?
The canonical SMILES for [2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)B(O)OC3)c(NC(=O)O)c1.
What is the InChIKey of [2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid?
The InChIKey is JVFYFWHGAQEMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BN2O7S/c1-24-11-4-5-14(13(7-11)17-15(19)20)26(22,23)18-10-3-2-9-8-25-16(21)12(9)6-10/h2-7,17-18,21H,8H2,1H3,(H,19,20).
What are the key properties of [2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid?
[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid has a molecular weight of 378.17 g/mol, XLogP of 0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid is sourced from PubChem (CID 123621533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).