methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

C22H26Cl2N2O6S — CID 46130636

About methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 46130636) has the molecular formula C22H26Cl2N2O6S and a molecular weight of 517.43 g/mol. Its IUPAC name is methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
• PubChem CID: 46130636
• Molecular Formula: C22H26Cl2N2O6S
• Molecular Weight: 517.43 g/mol
• Exact Mass: 516.09
• IUPAC Name: methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
• SMILES: COC(=O)c1c(C)c(C(=O)CN(CC2CCCO2)S(=O)(=O)c2cc(Cl)ccc2Cl)c(C)n1C
• InChI: InChI=1S/C22H26Cl2N2O6S/c1-13-20(14(2)25(3)21(13)22(28)31-4)18(27)12-26(11-16-6-5-9-32-16)33(29,30)19-10-15(23)7-8-17(19)24/h7-8,10,16H,5-6,9,11-12H2,1-4H3
• InChIKey: OIFNNMCCRJAHCJ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 94.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?

The IUPAC name of methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 46130636) is methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

What is the SMILES notation for methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?

The canonical SMILES for methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is COC(=O)c1c(C)c(C(=O)CN(CC2CCCO2)S(=O)(=O)c2cc(Cl)ccc2Cl)c(C)n1C.

What is the InChIKey of methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?

The InChIKey is OIFNNMCCRJAHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O6S/c1-13-20(14(2)25(3)21(13)22(28)31-4)18(27)12-26(11-16-6-5-9-32-16)33(29,30)19-10-15(23)7-8-17(19)24/h7-8,10,16H,5-6,9,11-12H2,1-4H3.

What are the key properties of methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?

methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 517.43 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 46130636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).