N-[(4-fluorophenyl)methyl]-4-(3-pyrimidin-2-ylindol-1-yl)sulfonylbenzamide

C₂₆H₁₉FN₄O₃S — CID 58975211

About N-[(4-fluorophenyl)methyl]-4-(3-pyrimidin-2-ylindol-1-yl)sulfonylbenzamide

N-[(4-fluorophenyl)methyl]-4-(3-pyrimidin-2-ylindol-1-yl)sulfonylbenzamide (PubChem CID 58975211) has the molecular formula C₂₆H₁₉FN₄O₃S and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(3-pyrimidin-2-ylindol-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-4-(3-pyrimidin-2-ylindol-1-yl)sulfonylbenzamide
• PubChem CID: 58975211
• Molecular Formula: C₂₆H₁₉FN₄O₃S
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.12
• IUPAC Name: N-[(4-fluorophenyl)methyl]-4-(3-pyrimidin-2-ylindol-1-yl)sulfonylbenzamide
• SMILES: O=C(NCc1ccc(F)cc1)c1ccc(S(=O)(=O)n2cc(-c3ncccn3)c3ccccc32)cc1
• InChI: InChI=1S/C26H19FN4O3S/c27-20-10-6-18(7-11-20)16-30-26(32)19-8-12-21(13-9-19)35(33,34)31-17-23(25-28-14-3-15-29-25)22-4-1-2-5-24(22)31/h1-15,17H,16H2,(H,30,32)
• InChIKey: BUFYOYKNSWFUOW-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 93.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(3-pyrimidin-2-ylindol-1-yl)sulfonylbenzamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(3-pyrimidin-2-ylindol-1-yl)sulfonylbenzamide (CID 58975211) is N-[(4-fluorophenyl)methyl]-4-(3-pyrimidin-2-ylindol-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(3-pyrimidin-2-ylindol-1-yl)sulfonylbenzamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(3-pyrimidin-2-ylindol-1-yl)sulfonylbenzamide is O=C(NCc1ccc(F)cc1)c1ccc(S(=O)(=O)n2cc(-c3ncccn3)c3ccccc32)cc1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(3-pyrimidin-2-ylindol-1-yl)sulfonylbenzamide?

The InChIKey is BUFYOYKNSWFUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O3S/c27-20-10-6-18(7-11-20)16-30-26(32)19-8-12-21(13-9-19)35(33,34)31-17-23(25-28-14-3-15-29-25)22-4-1-2-5-24(22)31/h1-15,17H,16H2,(H,30,32).

What are the key properties of N-[(4-fluorophenyl)methyl]-4-(3-pyrimidin-2-ylindol-1-yl)sulfonylbenzamide?

N-[(4-fluorophenyl)methyl]-4-(3-pyrimidin-2-ylindol-1-yl)sulfonylbenzamide has a molecular weight of 486.53 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-4-(3-pyrimidin-2-ylindol-1-yl)sulfonylbenzamide is sourced from PubChem (CID 58975211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58975211 — identifiers, structure, computed properties (public domain)

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