2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide

C30H36ClN3O5S2 — CID 100798562

About 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide

2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide (PubChem CID 100798562) has the molecular formula C30H36ClN3O5S2 and a molecular weight of 618.22 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
• PubChem CID: 100798562
• Molecular Formula: C30H36ClN3O5S2
• Molecular Weight: 618.22 g/mol
• Exact Mass: 617.18
• IUPAC Name: 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccc(Cl)cc2)c(C)c1
• InChI: InChI=1S/C30H36ClN3O5S2/c1-22-18-23(2)30(24(3)19-22)41(38,39)34(20-26-6-10-27(31)11-7-26)21-29(35)32-15-14-25-8-12-28(13-9-25)40(36,37)33-16-4-5-17-33/h6-13,18-19H,4-5,14-17,20-21H2,1-3H3,(H,32,35)
• InChIKey: RWPQOTHLALUQBA-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.22
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide (CID 100798562) is 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide is Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccc(Cl)cc2)c(C)c1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?

The InChIKey is RWPQOTHLALUQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5S2/c1-22-18-23(2)30(24(3)19-22)41(38,39)34(20-26-6-10-27(31)11-7-26)21-29(35)32-15-14-25-8-12-28(13-9-25)40(36,37)33-16-4-5-17-33/h6-13,18-19H,4-5,14-17,20-21H2,1-3H3,(H,32,35).

What are the key properties of 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?

2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide has a molecular weight of 618.22 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 100798562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).