3-[5-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]pent-1-ynyl]benzenesulfonamide

C30H38N2O7S — CID 69199461

About 3-[5-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]pent-1-ynyl]benzenesulfonamide

3-[5-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]pent-1-ynyl]benzenesulfonamide (PubChem CID 69199461) has the molecular formula C30H38N2O7S and a molecular weight of 570.71 g/mol. Its IUPAC name is 3-[5-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]pent-1-ynyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[5-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]pent-1-ynyl]benzenesulfonamide
• PubChem CID: 69199461
• Molecular Formula: C30H38N2O7S
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.24
• IUPAC Name: 3-[5-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]pent-1-ynyl]benzenesulfonamide
• SMILES: CC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCCC#Cc4cccc(S(N)(=O)=O)c4)C(=O)O3)ccc2O1
• InChI: InChI=1S/C30H38N2O7S/c1-30(2)37-22-25-20-24(14-15-27(25)39-30)28-21-32(29(33)38-28)16-7-3-4-8-17-36-18-9-5-6-11-23-12-10-13-26(19-23)40(31,34)35/h10,12-15,19-20,28H,3-5,7-9,16-18,21-22H2,1-2H3,(H2,31,34,35)/t28-/m0/s1
• InChIKey: GAKJPWKDZYTRQS-NDEPHWFRSA-N
• XLogP: 4.88
• TPSA: 117.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]pent-1-ynyl]benzenesulfonamide?

The IUPAC name of 3-[5-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]pent-1-ynyl]benzenesulfonamide (CID 69199461) is 3-[5-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]pent-1-ynyl]benzenesulfonamide.

What is the SMILES notation for 3-[5-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]pent-1-ynyl]benzenesulfonamide?

The canonical SMILES for 3-[5-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]pent-1-ynyl]benzenesulfonamide is CC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCCC#Cc4cccc(S(N)(=O)=O)c4)C(=O)O3)ccc2O1.

What is the InChIKey of 3-[5-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]pent-1-ynyl]benzenesulfonamide?

The InChIKey is GAKJPWKDZYTRQS-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H38N2O7S/c1-30(2)37-22-25-20-24(14-15-27(25)39-30)28-21-32(29(33)38-28)16-7-3-4-8-17-36-18-9-5-6-11-23-12-10-13-26(19-23)40(31,34)35/h10,12-15,19-20,28H,3-5,7-9,16-18,21-22H2,1-2H3,(H2,31,34,35)/t28-/m0/s1.

What are the key properties of 3-[5-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]pent-1-ynyl]benzenesulfonamide?

3-[5-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]pent-1-ynyl]benzenesulfonamide has a molecular weight of 570.71 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]pent-1-ynyl]benzenesulfonamide is sourced from PubChem (CID 69199461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).