N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid

C₄₁H₄₆N₃O₁₄PS₃ — CID 159950539

About N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid

N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid (PubChem CID 159950539) has the molecular formula C₄₁H₄₆N₃O₁₄PS₃ and a molecular weight of 932.00 g/mol. Its IUPAC name is N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid.

Molecular Properties

• Compound Name: N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
• PubChem CID: 159950539
• Molecular Formula: C₄₁H₄₆N₃O₁₄PS₃
• Molecular Weight: 932.00 g/mol
• Exact Mass: 931.19
• IUPAC Name: N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
• SMILES: CCOP(=O)(Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(ON3CCCC3)c2)n1)OCC.COc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1
• InChI: InChI=1S/C26H32N3O8PS2.C15H14O6S/c1-4-34-38(31,35-5-2)17-20-18-39-26(27-20)28-25(30)19-14-22(16-23(15-19)37-29-12-6-7-13-29)36-21-8-10-24(11-9-21)40(3,32)33;1-20-12-7-10(15(16)17)8-13(9-12)21-11-3-5-14(6-4-11)22(2,18)19/h8-11,14-16,18H,4-7,12-13,17H2,1-3H3,(H,27,28,30);3-9H,1-2H3,(H,16,17)
• InChIKey: OCAZLWYFKKPKNY-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 223.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.00
LogP ≤ 5	8.34
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 N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid?

The IUPAC name of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid (CID 159950539) is N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid.

What is the SMILES notation for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid?

The canonical SMILES for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid is CCOP(=O)(Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(ON3CCCC3)c2)n1)OCC.COc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1.

What is the InChIKey of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid?

The InChIKey is OCAZLWYFKKPKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N3O8PS2.C15H14O6S/c1-4-34-38(31,35-5-2)17-20-18-39-26(27-20)28-25(30)19-14-22(16-23(15-19)37-29-12-6-7-13-29)36-21-8-10-24(11-9-21)40(3,32)33;1-20-12-7-10(15(16)17)8-13(9-12)21-11-3-5-14(6-4-11)22(2,18)19/h8-11,14-16,18H,4-7,12-13,17H2,1-3H3,(H,27,28,30);3-9H,1-2H3,(H,16,17).

What are the key properties of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid?

N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid has a molecular weight of 932.00 g/mol, XLogP of 8.34, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid is sourced from PubChem (CID 159950539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159950539 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.