N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpent-1-ynyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide

C30H27F2N3O3S — CID 23016890

About N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpent-1-ynyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide

N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpent-1-ynyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (PubChem CID 23016890) has the molecular formula C30H27F2N3O3S and a molecular weight of 547.63 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpent-1-ynyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpent-1-ynyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
• PubChem CID: 23016890
• Molecular Formula: C30H27F2N3O3S
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.17
• IUPAC Name: N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpent-1-ynyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
• SMILES: O=C(CCc1ccc(Cn2cccn2)cc1C#CCCCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
• InChI: InChI=1S/C30H27F2N3O3S/c31-28-16-15-27(21-29(28)32)39(37,38)34-30(36)17-14-25-13-12-24(22-35-19-7-18-33-35)20-26(25)11-6-2-5-10-23-8-3-1-4-9-23/h1,3-4,7-9,12-13,15-16,18-21H,2,5,10,14,17,22H2,(H,34,36)
• InChIKey: CQQSZUVBPXJVDP-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpent-1-ynyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?

The IUPAC name of N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpent-1-ynyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (CID 23016890) is N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpent-1-ynyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.

What is the SMILES notation for N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpent-1-ynyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?

The canonical SMILES for N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpent-1-ynyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is O=C(CCc1ccc(Cn2cccn2)cc1C#CCCCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1.

What is the InChIKey of N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpent-1-ynyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?

The InChIKey is CQQSZUVBPXJVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O3S/c31-28-16-15-27(21-29(28)32)39(37,38)34-30(36)17-14-25-13-12-24(22-35-19-7-18-33-35)20-26(25)11-6-2-5-10-23-8-3-1-4-9-23/h1,3-4,7-9,12-13,15-16,18-21H,2,5,10,14,17,22H2,(H,34,36).

What are the key properties of N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpent-1-ynyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?

N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpent-1-ynyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 547.63 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)sulfonyl-3-[2-(5-phenylpent-1-ynyl)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 23016890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).