N-[4-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]sulfonylphenyl]acetamide

C32H34N4O6S — CID 3971348

About N-[4-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]sulfonylphenyl]acetamide

N-[4-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 3971348) has the molecular formula C32H34N4O6S and a molecular weight of 602.71 g/mol. Its IUPAC name is N-[4-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]sulfonylphenyl]acetamide
• PubChem CID: 3971348
• Molecular Formula: C32H34N4O6S
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.22
• IUPAC Name: N-[4-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]sulfonylphenyl]acetamide
• SMILES: COc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)c(C)n2-c2cccc(OC)c2)cc1
• InChI: InChI=1S/C32H34N4O6S/c1-22-30(21-31(24-8-12-27(41-3)13-9-24)36(22)26-6-5-7-28(20-26)42-4)32(38)34-16-18-35(19-17-34)43(39,40)29-14-10-25(11-15-29)33-23(2)37/h5-15,20-21H,16-19H2,1-4H3,(H,33,37)
• InChIKey: VLPWLCFURZRMFQ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 110.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]sulfonylphenyl]acetamide?

The IUPAC name of N-[4-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]sulfonylphenyl]acetamide (CID 3971348) is N-[4-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]sulfonylphenyl]acetamide.

What is the SMILES notation for N-[4-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]sulfonylphenyl]acetamide?

The canonical SMILES for N-[4-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]sulfonylphenyl]acetamide is COc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)c(C)n2-c2cccc(OC)c2)cc1.

What is the InChIKey of N-[4-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]sulfonylphenyl]acetamide?

The InChIKey is VLPWLCFURZRMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O6S/c1-22-30(21-31(24-8-12-27(41-3)13-9-24)36(22)26-6-5-7-28(20-26)42-4)32(38)34-16-18-35(19-17-34)43(39,40)29-14-10-25(11-15-29)33-23(2)37/h5-15,20-21H,16-19H2,1-4H3,(H,33,37).

What are the key properties of N-[4-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]sulfonylphenyl]acetamide?

N-[4-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 602.71 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 3971348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).