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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)naphthalene-1-sulfonamide
CID 70902084
N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-2-naphthalenesulfonamide
CID 70902088
1-hydroxy-N-naphthalen-2-ylsulfanyl-3H-2,1-benzoxaborol-6-amine
CID 143978719

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).