N-[4-[4-[3-[4-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]phenyl]methanesulfonamide

C28H30N2O7S2 — CID 91932571

About N-[4-[4-[3-[4-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]phenyl]methanesulfonamide

N-[4-[4-[3-[4-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]phenyl]methanesulfonamide (PubChem CID 91932571) has the molecular formula C28H30N2O7S2 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-[4-[4-[3-[4-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-[4-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]phenyl]methanesulfonamide
• PubChem CID: 91932571
• Molecular Formula: C28H30N2O7S2
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.15
• IUPAC Name: N-[4-[4-[3-[4-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]phenyl]methanesulfonamide
• SMILES: CCCc1cc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1
• InChI: InChI=1S/C28H30N2O7S2/c1-3-5-20-18-24(37-23-12-8-21(9-13-23)30-39(2,33)34)14-15-25(20)36-17-4-16-35-22-10-6-19(7-11-22)26-27(31)29-28(32)38-26/h6-15,18,30-31H,3-5,16-17H2,1-2H3,(H,29,32)
• InChIKey: VPTAHVMPJGDDSU-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 126.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[4-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[4-[3-[4-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]phenyl]methanesulfonamide (CID 91932571) is N-[4-[4-[3-[4-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[4-[3-[4-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[4-[3-[4-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]phenyl]methanesulfonamide is CCCc1cc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1.

What is the InChIKey of N-[4-[4-[3-[4-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]phenyl]methanesulfonamide?

The InChIKey is VPTAHVMPJGDDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O7S2/c1-3-5-20-18-24(37-23-12-8-21(9-13-23)30-39(2,33)34)14-15-25(20)36-17-4-16-35-22-10-6-19(7-11-22)26-27(31)29-28(32)38-26/h6-15,18,30-31H,3-5,16-17H2,1-2H3,(H,29,32).

What are the key properties of N-[4-[4-[3-[4-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]phenyl]methanesulfonamide?

N-[4-[4-[3-[4-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]phenyl]methanesulfonamide has a molecular weight of 570.69 g/mol, XLogP of 5.77, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-[4-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 91932571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).