ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)anilino]-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C24H25N5O5S — CID 20938396

About ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)anilino]-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)anilino]-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 20938396) has the molecular formula C24H25N5O5S and a molecular weight of 495.56 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)anilino]-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)anilino]-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 20938396
• Molecular Formula: C24H25N5O5S
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.16
• IUPAC Name: ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)anilino]-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C24H25N5O5S/c1-4-34-24(31)21-14(2)26-15(3)22(21)35(32,33)25-13-20(30)27-17-11-9-16(10-12-17)23-28-18-7-5-6-8-19(18)29-23/h5-12,25-26H,4,13H2,1-3H3,(H,27,30)(H,28,29)
• InChIKey: GXNPIGPBVPFQSS-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 146.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)anilino]-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)anilino]-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 20938396) is ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)anilino]-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)anilino]-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)anilino]-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1.

What is the InChIKey of ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)anilino]-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is GXNPIGPBVPFQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5S/c1-4-34-24(31)21-14(2)26-15(3)22(21)35(32,33)25-13-20(30)27-17-11-9-16(10-12-17)23-28-18-7-5-6-8-19(18)29-23/h5-12,25-26H,4,13H2,1-3H3,(H,27,30)(H,28,29).

What are the key properties of ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)anilino]-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?

ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)anilino]-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 495.56 g/mol, XLogP of 3.27, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)anilino]-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).