5-[[1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride

C20H17FN4O4S — CID 166407207

About 5-[[1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride

5-[[1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride (PubChem CID 166407207) has the molecular formula C20H17FN4O4S and a molecular weight of 428.45 g/mol. Its IUPAC name is 5-[[1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride.

Molecular Properties

• Compound Name: 5-[[1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride
• PubChem CID: 166407207
• Molecular Formula: C20H17FN4O4S
• Molecular Weight: 428.45 g/mol
• Exact Mass: 428.10
• IUPAC Name: 5-[[1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride
• SMILES: O=C(NC(Cc1ccc(O)cc1)c1nc2ccccc2[nH]1)c1cc(S(=O)(=O)F)c[nH]1
• InChI: InChI=1S/C20H17FN4O4S/c21-30(28,29)14-10-18(22-11-14)20(27)25-17(9-12-5-7-13(26)8-6-12)19-23-15-3-1-2-4-16(15)24-19/h1-8,10-11,17,22,26H,9H2,(H,23,24)(H,25,27)
• InChIKey: UPCPVHVJLXCNKA-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 127.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.45
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride?

The IUPAC name of 5-[[1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride (CID 166407207) is 5-[[1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride.

What is the SMILES notation for 5-[[1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride?

The canonical SMILES for 5-[[1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride is O=C(NC(Cc1ccc(O)cc1)c1nc2ccccc2[nH]1)c1cc(S(=O)(=O)F)c[nH]1.

What is the InChIKey of 5-[[1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride?

The InChIKey is UPCPVHVJLXCNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4S/c21-30(28,29)14-10-18(22-11-14)20(27)25-17(9-12-5-7-13(26)8-6-12)19-23-15-3-1-2-4-16(15)24-19/h1-8,10-11,17,22,26H,9H2,(H,23,24)(H,25,27).

What are the key properties of 5-[[1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride?

5-[[1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride has a molecular weight of 428.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride is sourced from PubChem (CID 166407207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).