N-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(2-fluorophenyl)methyl-(2-sulfanylethyl)amino]-3-oxopropyl]butanamide

C31H36FN3O5S2 — CID 87165894

About N-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(2-fluorophenyl)methyl-(2-sulfanylethyl)amino]-3-oxopropyl]butanamide

N-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(2-fluorophenyl)methyl-(2-sulfanylethyl)amino]-3-oxopropyl]butanamide (PubChem CID 87165894) has the molecular formula C31H36FN3O5S2 and a molecular weight of 613.78 g/mol. Its IUPAC name is N-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(2-fluorophenyl)methyl-(2-sulfanylethyl)amino]-3-oxopropyl]butanamide.

Molecular Properties

• Compound Name: N-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(2-fluorophenyl)methyl-(2-sulfanylethyl)amino]-3-oxopropyl]butanamide
• PubChem CID: 87165894
• Molecular Formula: C31H36FN3O5S2
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.21
• IUPAC Name: N-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(2-fluorophenyl)methyl-(2-sulfanylethyl)amino]-3-oxopropyl]butanamide
• SMILES: CCCC(=O)N(CCC(=O)N(CCS)Cc1ccccc1F)Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
• InChI: InChI=1S/C31H36FN3O5S2/c1-3-8-30(37)34(18-17-31(38)35(19-20-41)22-26-9-4-6-11-28(26)32)21-24-13-15-25(16-14-24)27-10-5-7-12-29(27)42(39,40)33-23(2)36/h4-7,9-16,41H,3,8,17-22H2,1-2H3,(H,33,36)
• InChIKey: PMKPZCOLSPXFON-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 103.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(2-fluorophenyl)methyl-(2-sulfanylethyl)amino]-3-oxopropyl]butanamide (CID 87165894) is N-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(2-fluorophenyl)methyl-(2-sulfanylethyl)amino]-3-oxopropyl]butanamide.

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

The canonical SMILES for N-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(2-fluorophenyl)methyl-(2-sulfanylethyl)amino]-3-oxopropyl]butanamide is CCCC(=O)N(CCC(=O)N(CCS)Cc1ccccc1F)Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1.

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

The InChIKey is PMKPZCOLSPXFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O5S2/c1-3-8-30(37)34(18-17-31(38)35(19-20-41)22-26-9-4-6-11-28(26)32)21-24-13-15-25(16-14-24)27-10-5-7-12-29(27)42(39,40)33-23(2)36/h4-7,9-16,41H,3,8,17-22H2,1-2H3,(H,33,36).

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

N-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(2-fluorophenyl)methyl-(2-sulfanylethyl)amino]-3-oxopropyl]butanamide has a molecular weight of 613.78 g/mol, XLogP of 4.79, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(2-fluorophenyl)methyl-(2-sulfanylethyl)amino]-3-oxopropyl]butanamide is sourced from PubChem (CID 87165894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).