3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-3-phenyl-2-sulfanylpropyl]propanamide;pentanoic acid

C32H40ClN3O6S2 — CID 172849143

About 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-3-phenyl-2-sulfanylpropyl]propanamide;pentanoic acid

3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-3-phenyl-2-sulfanylpropyl]propanamide;pentanoic acid (PubChem CID 172849143) has the molecular formula C32H40ClN3O6S2 and a molecular weight of 662.27 g/mol. Its IUPAC name is 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-3-phenyl-2-sulfanylpropyl]propanamide;pentanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-3-phenyl-2-sulfanylpropyl]propanamide;pentanoic acid
• PubChem CID: 172849143
• Molecular Formula: C32H40ClN3O6S2
• Molecular Weight: 662.27 g/mol
• Exact Mass: 661.20
• IUPAC Name: 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-3-phenyl-2-sulfanylpropyl]propanamide;pentanoic acid
• SMILES: CC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CNCCC(=O)NC[C@H](S)Cc2ccccc2)cc1Cl.CCCCC(=O)O
• InChI: InChI=1S/C27H30ClN3O4S2.C5H10O2/c1-19(32)31-37(34,35)26-10-6-5-9-24(26)23-12-11-21(16-25(23)28)17-29-14-13-27(33)30-18-22(36)15-20-7-3-2-4-8-20;1-2-3-4-5(6)7/h2-12,16,22,29,36H,13-15,17-18H2,1H3,(H,30,33)(H,31,32);2-4H2,1H3,(H,6,7)/t22-;/m1./s1
• InChIKey: XVFZGCBVTIVTBR-VZYDHVRKSA-N
• XLogP: 5.23
• TPSA: 141.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.27
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-3-phenyl-2-sulfanylpropyl]propanamide;pentanoic acid?

The IUPAC name of 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-3-phenyl-2-sulfanylpropyl]propanamide;pentanoic acid (CID 172849143) is 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-3-phenyl-2-sulfanylpropyl]propanamide;pentanoic acid.

What is the SMILES notation for 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-3-phenyl-2-sulfanylpropyl]propanamide;pentanoic acid?

The canonical SMILES for 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-3-phenyl-2-sulfanylpropyl]propanamide;pentanoic acid is CC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CNCCC(=O)NC[C@H](S)Cc2ccccc2)cc1Cl.CCCCC(=O)O.

What is the InChIKey of 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-3-phenyl-2-sulfanylpropyl]propanamide;pentanoic acid?

The InChIKey is XVFZGCBVTIVTBR-VZYDHVRKSA-N. The full InChI is InChI=1S/C27H30ClN3O4S2.C5H10O2/c1-19(32)31-37(34,35)26-10-6-5-9-24(26)23-12-11-21(16-25(23)28)17-29-14-13-27(33)30-18-22(36)15-20-7-3-2-4-8-20;1-2-3-4-5(6)7/h2-12,16,22,29,36H,13-15,17-18H2,1H3,(H,30,33)(H,31,32);2-4H2,1H3,(H,6,7)/t22-;/m1./s1.

What are the key properties of 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-3-phenyl-2-sulfanylpropyl]propanamide;pentanoic acid?

3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-3-phenyl-2-sulfanylpropyl]propanamide;pentanoic acid has a molecular weight of 662.27 g/mol, XLogP of 5.23, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-3-phenyl-2-sulfanylpropyl]propanamide;pentanoic acid is sourced from PubChem (CID 172849143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).