N-(3,4-difluorophenyl)sulfonyl-5-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]pentanamide

C33H31F2N3O4S — CID 23017358

About N-(3,4-difluorophenyl)sulfonyl-5-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]pentanamide

N-(3,4-difluorophenyl)sulfonyl-5-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]pentanamide (PubChem CID 23017358) has the molecular formula C33H31F2N3O4S and a molecular weight of 603.69 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)sulfonyl-5-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]pentanamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)sulfonyl-5-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]pentanamide
• PubChem CID: 23017358
• Molecular Formula: C33H31F2N3O4S
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.20
• IUPAC Name: N-(3,4-difluorophenyl)sulfonyl-5-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]pentanamide
• SMILES: O=C(CCCCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1
• InChI: InChI=1S/C33H31F2N3O4S/c34-30-15-14-29(22-31(30)35)43(40,41)37-33(39)9-4-3-7-27-13-11-25(23-38-18-5-17-36-38)21-32(27)42-19-16-24-10-12-26-6-1-2-8-28(26)20-24/h1-2,5-6,8,10-15,17-18,20-22H,3-4,7,9,16,19,23H2,(H,37,39)
• InChIKey: ILQILKMEFXJWLG-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3,4-difluorophenyl)sulfonyl-5-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]pentanamide (CID 23017358) is N-(3,4-difluorophenyl)sulfonyl-5-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]pentanamide.

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

The canonical SMILES for N-(3,4-difluorophenyl)sulfonyl-5-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]pentanamide is O=C(CCCCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1.

What is the InChIKey of N-(3,4-difluorophenyl)sulfonyl-5-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]pentanamide?

The InChIKey is ILQILKMEFXJWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N3O4S/c34-30-15-14-29(22-31(30)35)43(40,41)37-33(39)9-4-3-7-27-13-11-25(23-38-18-5-17-36-38)21-32(27)42-19-16-24-10-12-26-6-1-2-8-28(26)20-24/h1-2,5-6,8,10-15,17-18,20-22H,3-4,7,9,16,19,23H2,(H,37,39).

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

N-(3,4-difluorophenyl)sulfonyl-5-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]pentanamide has a molecular weight of 603.69 g/mol, XLogP of 6.20, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)sulfonyl-5-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]pentanamide is sourced from PubChem (CID 23017358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).