bis(4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide);2-(2-hydroxyethylamino)ethanol

C26H37N7O8S2 — CID 66830855

About bis(4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide);2-(2-hydroxyethylamino)ethanol

bis(4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide);2-(2-hydroxyethylamino)ethanol (PubChem CID 66830855) has the molecular formula C26H37N7O8S2 and a molecular weight of 639.76 g/mol. Its IUPAC name is bis(4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide);2-(2-hydroxyethylamino)ethanol.

Molecular Properties

• Compound Name: bis(4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide);2-(2-hydroxyethylamino)ethanol
• PubChem CID: 66830855
• Molecular Formula: C26H37N7O8S2
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.21
• IUPAC Name: bis(4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide);2-(2-hydroxyethylamino)ethanol
• SMILES: Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.OCCNCCO
• InChI: InChI=1S/2C11H13N3O3S.C4H11NO2/c2*1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10;6-3-1-5-2-4-7/h2*3-6,14H,12H2,1-2H3;5-7H,1-4H2
• InChIKey: KWVTXHIHNQVVFI-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 248.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide);2-(2-hydroxyethylamino)ethanol?

The IUPAC name of bis(4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide);2-(2-hydroxyethylamino)ethanol (CID 66830855) is bis(4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide);2-(2-hydroxyethylamino)ethanol.

What is the SMILES notation for bis(4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide);2-(2-hydroxyethylamino)ethanol?

The canonical SMILES for bis(4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide);2-(2-hydroxyethylamino)ethanol is Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.OCCNCCO.

What is the InChIKey of bis(4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide);2-(2-hydroxyethylamino)ethanol?

The InChIKey is KWVTXHIHNQVVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13N3O3S.C4H11NO2/c2*1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10;6-3-1-5-2-4-7/h2*3-6,14H,12H2,1-2H3;5-7H,1-4H2.

What are the key properties of bis(4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide);2-(2-hydroxyethylamino)ethanol?

bis(4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide);2-(2-hydroxyethylamino)ethanol has a molecular weight of 639.76 g/mol, XLogP of 1.91, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide);2-(2-hydroxyethylamino)ethanol is sourced from PubChem (CID 66830855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).