4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide

C41H50N2O14P2S2 — CID 159614568

About 4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide

4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 159614568) has the molecular formula C41H50N2O14P2S2 and a molecular weight of 920.93 g/mol. Its IUPAC name is 4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide.

Molecular Properties

• Compound Name: 4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
• PubChem CID: 159614568
• Molecular Formula: C41H50N2O14P2S2
• Molecular Weight: 920.93 g/mol
• Exact Mass: 920.22
• IUPAC Name: 4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
• SMILES: CCOP(=O)(OCC)c1ccc(O)cc1.CCOP(=O)(OCC)c1ccc(Oc2cnc(NC(=O)c3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(O[C@@H](C)COC)c3)s2)cc1
• InChI: InChI=1S/C31H35N2O10PS2.C10H15O4P/c1-6-39-44(35,40-7-2)27-12-8-24(9-13-27)43-29-19-32-31(45-29)33-30(34)22-16-25(41-21(3)20-38-4)18-26(17-22)42-23-10-14-28(15-11-23)46(5,36)37;1-3-13-15(12,14-4-2)10-7-5-9(11)6-8-10/h8-19,21H,6-7,20H2,1-5H3,(H,32,33,34);5-8,11H,3-4H2,1-2H3/t21-;/m0./s1
• InChIKey: MNCWKZRUHRTTHW-BOXHHOBZSA-N
• XLogP: 8.97
• TPSA: 204.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.93
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?

The IUPAC name of 4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide (CID 159614568) is 4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide.

What is the SMILES notation for 4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?

The canonical SMILES for 4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide is CCOP(=O)(OCC)c1ccc(O)cc1.CCOP(=O)(OCC)c1ccc(Oc2cnc(NC(=O)c3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(O[C@@H](C)COC)c3)s2)cc1.

What is the InChIKey of 4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?

The InChIKey is MNCWKZRUHRTTHW-BOXHHOBZSA-N. The full InChI is InChI=1S/C31H35N2O10PS2.C10H15O4P/c1-6-39-44(35,40-7-2)27-12-8-24(9-13-27)43-29-19-32-31(45-29)33-30(34)22-16-25(41-21(3)20-38-4)18-26(17-22)42-23-10-14-28(15-11-23)46(5,36)37;1-3-13-15(12,14-4-2)10-7-5-9(11)6-8-10/h8-19,21H,6-7,20H2,1-5H3,(H,32,33,34);5-8,11H,3-4H2,1-2H3/t21-;/m0./s1.

What are the key properties of 4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?

4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 920.93 g/mol, XLogP of 8.97, 21 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 159614568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).