methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate

C21H27N3O6S — CID 55407204

About methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate

methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate (PubChem CID 55407204) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate
• PubChem CID: 55407204
• Molecular Formula: C21H27N3O6S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.16
• IUPAC Name: methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)c1c(CC(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)[nH]c(C(C)=O)c1C
• InChI: InChI=1S/C21H27N3O6S/c1-12(2)24(5)31(28,29)16-9-7-15(8-10-16)22-18(26)11-17-19(21(27)30-6)13(3)20(23-17)14(4)25/h7-10,12,23H,11H2,1-6H3,(H,22,26)
• InChIKey: LNRPUZZWKZBLBM-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 125.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate (CID 55407204) is methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)[nH]c(C(C)=O)c1C.

What is the InChIKey of methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate?

The InChIKey is LNRPUZZWKZBLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-12(2)24(5)31(28,29)16-9-7-15(8-10-16)22-18(26)11-17-19(21(27)30-6)13(3)20(23-17)14(4)25/h7-10,12,23H,11H2,1-6H3,(H,22,26).

What are the key properties of methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate?

methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55407204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).