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

C32H38ClN3O6S2 — CID 91395093

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

N-[3-[[3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]butanamide (PubChem CID 91395093) has the molecular formula C32H38ClN3O6S2 and a molecular weight of 660.26 g/mol. Its IUPAC name is N-[3-[[3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]butanamide.

Molecular Properties

• Compound Name: N-[3-[[3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]butanamide
• PubChem CID: 91395093
• Molecular Formula: C32H38ClN3O6S2
• Molecular Weight: 660.26 g/mol
• Exact Mass: 659.19
• IUPAC Name: N-[3-[[3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]butanamide
• SMILES: CCCC(=O)N(CCC(=O)NCC(S)Cc1cccc(Cl)c1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(C)O)cc1
• InChI: InChI=1S/C32H38ClN3O6S2/c1-3-7-31(39)36(17-16-30(38)34-20-27(43)19-24-8-6-9-26(33)18-24)21-23-12-14-25(15-13-23)28-10-4-5-11-29(28)44(41,42)35-32(40)22(2)37/h4-6,8-15,18,22,27,37,43H,3,7,16-17,19-21H2,1-2H3,(H,34,38)(H,35,40)
• InChIKey: LCORIPDDRZVFDC-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 132.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.26
LogP ≤ 5	4.37
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-[[3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]butanamide?

The IUPAC name of N-[3-[[3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]butanamide (CID 91395093) is N-[3-[[3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]butanamide.

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

The canonical SMILES for N-[3-[[3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]butanamide is CCCC(=O)N(CCC(=O)NCC(S)Cc1cccc(Cl)c1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(C)O)cc1.

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

The InChIKey is LCORIPDDRZVFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O6S2/c1-3-7-31(39)36(17-16-30(38)34-20-27(43)19-24-8-6-9-26(33)18-24)21-23-12-14-25(15-13-23)28-10-4-5-11-29(28)44(41,42)35-32(40)22(2)37/h4-6,8-15,18,22,27,37,43H,3,7,16-17,19-21H2,1-2H3,(H,34,38)(H,35,40).

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

N-[3-[[3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]butanamide has a molecular weight of 660.26 g/mol, XLogP of 4.37, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]butanamide is sourced from PubChem (CID 91395093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).