N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[[3-(2-fluorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide

C32H37ClFN3O6S2 — CID 90891883

About N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[[3-(2-fluorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide

N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[[3-(2-fluorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide (PubChem CID 90891883) has the molecular formula C32H37ClFN3O6S2 and a molecular weight of 678.25 g/mol. Its IUPAC name is N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[[3-(2-fluorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[[3-(2-fluorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide
• PubChem CID: 90891883
• Molecular Formula: C32H37ClFN3O6S2
• Molecular Weight: 678.25 g/mol
• Exact Mass: 677.18
• IUPAC Name: N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[[3-(2-fluorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide
• SMILES: CCCC(=O)N(CCC(=O)NCC(S)Cc1ccccc1F)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(C)O)c(Cl)c1
• InChI: InChI=1S/C32H37ClFN3O6S2/c1-3-8-31(40)37(16-15-30(39)35-19-24(44)18-23-9-4-6-11-28(23)34)20-22-13-14-25(27(33)17-22)26-10-5-7-12-29(26)45(42,43)36-32(41)21(2)38/h4-7,9-14,17,21,24,38,44H,3,8,15-16,18-20H2,1-2H3,(H,35,39)(H,36,41)
• InChIKey: VJVMRARIIRCCIR-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 132.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.25
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[[3-(2-fluorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide?

The IUPAC name of N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[[3-(2-fluorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide (CID 90891883) is N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[[3-(2-fluorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide.

What is the SMILES notation for N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[[3-(2-fluorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide?

The canonical SMILES for N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[[3-(2-fluorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide is CCCC(=O)N(CCC(=O)NCC(S)Cc1ccccc1F)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(C)O)c(Cl)c1.

What is the InChIKey of N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[[3-(2-fluorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide?

The InChIKey is VJVMRARIIRCCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClFN3O6S2/c1-3-8-31(40)37(16-15-30(39)35-19-24(44)18-23-9-4-6-11-28(23)34)20-22-13-14-25(27(33)17-22)26-10-5-7-12-29(26)45(42,43)36-32(41)21(2)38/h4-7,9-14,17,21,24,38,44H,3,8,15-16,18-20H2,1-2H3,(H,35,39)(H,36,41).

What are the key properties of N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[[3-(2-fluorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide?

N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[[3-(2-fluorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide has a molecular weight of 678.25 g/mol, XLogP of 4.51, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[[3-(2-fluorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide is sourced from PubChem (CID 90891883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).