N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide

C23H16BNO4S — CID 59755206

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)B(O)OC2)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C23H16BNO4S/c26-24-20-12-18(9-6-17(20)13-29-24)25-30(27,28)21-11-8-16-5-4-14-2-1-3-15-7-10-19(21)23(16)22(14)15/h1-12,25-26H,13H2
InChIKeyCARAXBSFGZOASE-UHFFFAOYSA-N
MW413.26 g/mol
LogP3.60
Rot. Bonds3

About N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide (PubChem CID 59755206) has the molecular formula C23H16BNO4S and a molecular weight of 413.26 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide
PubChem CID59755206
Molecular FormulaC23H16BNO4S
Molecular Weight413.26 g/mol
Exact Mass413.09
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)B(O)OC2)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C23H16BNO4S/c26-24-20-12-18(9-6-17(20)13-29-24)25-30(27,28)21-11-8-16-5-4-14-2-1-3-15-7-10-19(21)23(16)22(14)15/h1-12,25-26H,13H2
InChIKeyCARAXBSFGZOASE-UHFFFAOYSA-N
XLogP3.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methylbenzenesulfonamide
CID 67173761
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)-2,6-dimethylbenzenesulfonamide
CID 67174381
2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid
CID 67175096
[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid
CID 86655221
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide
CID 59525453
[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid
CID 123621533
1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine
CID 54587116
[3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 67174527
N-[2-(3-aminophenyl)-1-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]ethyl]-2,2,2-trifluoroacetamide
CID 87296786
2-fluoroethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-3-pyridinyl]carbamate
CID 86657244
N-butyl-2-[2-hydroxy-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetamide
CID 52950291

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide (CID 59755206) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide is O=S(=O)(Nc1ccc2c(c1)B(O)OC2)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide?
The InChIKey is CARAXBSFGZOASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BNO4S/c26-24-20-12-18(9-6-17(20)13-29-24)25-30(27,28)21-11-8-16-5-4-14-2-1-3-15-7-10-19(21)23(16)22(14)15/h1-12,25-26H,13H2.
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide has a molecular weight of 413.26 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide is sourced from PubChem (CID 59755206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).