ethane;N-[3-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide

C17H26BN5O3S — CID 155724250

About ethane;N-[3-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide

ethane;N-[3-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide (PubChem CID 155724250) has the molecular formula C17H26BN5O3S and a molecular weight of 391.31 g/mol. Its IUPAC name is ethane;N-[3-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: ethane;N-[3-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide
• PubChem CID: 155724250
• Molecular Formula: C17H26BN5O3S
• Molecular Weight: 391.31 g/mol
• Exact Mass: 391.18
• IUPAC Name: ethane;N-[3-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide
• SMILES: CC.CCCS(=O)(=O)NC1CC(C2=NNB(O)c3cnc4[nH]ccc4c32)C1
• InChI: InChI=1S/C15H20BN5O3S.C2H6/c1-2-5-25(23,24)20-10-6-9(7-10)14-13-11-3-4-17-15(11)18-8-12(13)16(22)21-19-14;1-2/h3-4,8-10,20-22H,2,5-7H2,1H3,(H,17,18);1-2H3
• InChIKey: QGVAATKQJDMDKH-UHFFFAOYSA-N
• XLogP: 0.69
• TPSA: 119.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.31
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	4
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 ethane;N-[3-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide?

The IUPAC name of ethane;N-[3-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide (CID 155724250) is ethane;N-[3-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide.

What is the SMILES notation for ethane;N-[3-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide?

The canonical SMILES for ethane;N-[3-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide is CC.CCCS(=O)(=O)NC1CC(C2=NNB(O)c3cnc4[nH]ccc4c32)C1.

What is the InChIKey of ethane;N-[3-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide?

The InChIKey is QGVAATKQJDMDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BN5O3S.C2H6/c1-2-5-25(23,24)20-10-6-9(7-10)14-13-11-3-4-17-15(11)18-8-12(13)16(22)21-19-14;1-2/h3-4,8-10,20-22H,2,5-7H2,1H3,(H,17,18);1-2H3.

What are the key properties of ethane;N-[3-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide?

ethane;N-[3-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide has a molecular weight of 391.31 g/mol, XLogP of 0.69, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[3-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide is sourced from PubChem (CID 155724250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).