N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

C₁₆H₂₆BNO₆S₂ — CID 68634509

About N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 68634509) has the molecular formula C₁₆H₂₆BNO₆S₂ and a molecular weight of 403.33 g/mol. Its IUPAC name is N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
• PubChem CID: 68634509
• Molecular Formula: C₁₆H₂₆BNO₆S₂
• Molecular Weight: 403.33 g/mol
• Exact Mass: 403.13
• IUPAC Name: N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
• SMILES: CC1(C)OB(c2ccc(S(=O)(=O)N[C@H]3CCS(O)(O)C3)cc2)OC1(C)C
• InChI: InChI=1S/C16H26BNO6S2/c1-15(2)16(3,4)24-17(23-15)12-5-7-14(8-6-12)26(21,22)18-13-9-10-25(19,20)11-13/h5-8,13,18-20H,9-11H2,1-4H3/t13-/m0/s1
• InChIKey: JPKAJORXHUDUBP-ZDUSSCGKSA-N
• XLogP: 1.79
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.33
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?

The IUPAC name of N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 68634509) is N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

What is the SMILES notation for N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?

The canonical SMILES for N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is CC1(C)OB(c2ccc(S(=O)(=O)N[C@H]3CCS(O)(O)C3)cc2)OC1(C)C.

What is the InChIKey of N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?

The InChIKey is JPKAJORXHUDUBP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26BNO6S2/c1-15(2)16(3,4)24-17(23-15)12-5-7-14(8-6-12)26(21,22)18-13-9-10-25(19,20)11-13/h5-8,13,18-20H,9-11H2,1-4H3/t13-/m0/s1.

What are the key properties of N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?

N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 403.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 68634509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 68634509 — identifiers, structure, computed properties (public domain)

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