3-[[(2R)-5-(3-chloro-5-fluorophenyl)-2-hydroxy-1-[(3-iodophenyl)methylamino]pentan-3-yl]sulfamoyl]-N,N-dipropylbenzamide

C31H38ClFIN3O4S — CID 90709511

About 3-[[(2R)-5-(3-chloro-5-fluorophenyl)-2-hydroxy-1-[(3-iodophenyl)methylamino]pentan-3-yl]sulfamoyl]-N,N-dipropylbenzamide

3-[[(2R)-5-(3-chloro-5-fluorophenyl)-2-hydroxy-1-[(3-iodophenyl)methylamino]pentan-3-yl]sulfamoyl]-N,N-dipropylbenzamide (PubChem CID 90709511) has the molecular formula C31H38ClFIN3O4S and a molecular weight of 730.08 g/mol. Its IUPAC name is 3-[[(2R)-5-(3-chloro-5-fluorophenyl)-2-hydroxy-1-[(3-iodophenyl)methylamino]pentan-3-yl]sulfamoyl]-N,N-dipropylbenzamide.

Molecular Properties

• Compound Name: 3-[[(2R)-5-(3-chloro-5-fluorophenyl)-2-hydroxy-1-[(3-iodophenyl)methylamino]pentan-3-yl]sulfamoyl]-N,N-dipropylbenzamide
• PubChem CID: 90709511
• Molecular Formula: C31H38ClFIN3O4S
• Molecular Weight: 730.08 g/mol
• Exact Mass: 729.13
• IUPAC Name: 3-[[(2R)-5-(3-chloro-5-fluorophenyl)-2-hydroxy-1-[(3-iodophenyl)methylamino]pentan-3-yl]sulfamoyl]-N,N-dipropylbenzamide
• SMILES: CCCN(CCC)C(=O)c1cccc(S(=O)(=O)NC(CCc2cc(F)cc(Cl)c2)[C@H](O)CNCc2cccc(I)c2)c1
• InChI: InChI=1S/C31H38ClFIN3O4S/c1-3-13-37(14-4-2)31(39)24-8-6-10-28(18-24)42(40,41)36-29(12-11-22-15-25(32)19-26(33)16-22)30(38)21-35-20-23-7-5-9-27(34)17-23/h5-10,15-19,29-30,35-36,38H,3-4,11-14,20-21H2,1-2H3/t29?,30-/m1/s1
• InChIKey: RWZKPETZPLOXNW-BDCODIICSA-N
• XLogP: 5.78
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.08
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-5-(3-chloro-5-fluorophenyl)-2-hydroxy-1-[(3-iodophenyl)methylamino]pentan-3-yl]sulfamoyl]-N,N-dipropylbenzamide?

The IUPAC name of 3-[[(2R)-5-(3-chloro-5-fluorophenyl)-2-hydroxy-1-[(3-iodophenyl)methylamino]pentan-3-yl]sulfamoyl]-N,N-dipropylbenzamide (CID 90709511) is 3-[[(2R)-5-(3-chloro-5-fluorophenyl)-2-hydroxy-1-[(3-iodophenyl)methylamino]pentan-3-yl]sulfamoyl]-N,N-dipropylbenzamide.

What is the SMILES notation for 3-[[(2R)-5-(3-chloro-5-fluorophenyl)-2-hydroxy-1-[(3-iodophenyl)methylamino]pentan-3-yl]sulfamoyl]-N,N-dipropylbenzamide?

The canonical SMILES for 3-[[(2R)-5-(3-chloro-5-fluorophenyl)-2-hydroxy-1-[(3-iodophenyl)methylamino]pentan-3-yl]sulfamoyl]-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1cccc(S(=O)(=O)NC(CCc2cc(F)cc(Cl)c2)[C@H](O)CNCc2cccc(I)c2)c1.

What is the InChIKey of 3-[[(2R)-5-(3-chloro-5-fluorophenyl)-2-hydroxy-1-[(3-iodophenyl)methylamino]pentan-3-yl]sulfamoyl]-N,N-dipropylbenzamide?

The InChIKey is RWZKPETZPLOXNW-BDCODIICSA-N. The full InChI is InChI=1S/C31H38ClFIN3O4S/c1-3-13-37(14-4-2)31(39)24-8-6-10-28(18-24)42(40,41)36-29(12-11-22-15-25(32)19-26(33)16-22)30(38)21-35-20-23-7-5-9-27(34)17-23/h5-10,15-19,29-30,35-36,38H,3-4,11-14,20-21H2,1-2H3/t29?,30-/m1/s1.

What are the key properties of 3-[[(2R)-5-(3-chloro-5-fluorophenyl)-2-hydroxy-1-[(3-iodophenyl)methylamino]pentan-3-yl]sulfamoyl]-N,N-dipropylbenzamide?

3-[[(2R)-5-(3-chloro-5-fluorophenyl)-2-hydroxy-1-[(3-iodophenyl)methylamino]pentan-3-yl]sulfamoyl]-N,N-dipropylbenzamide has a molecular weight of 730.08 g/mol, XLogP of 5.78, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-5-(3-chloro-5-fluorophenyl)-2-hydroxy-1-[(3-iodophenyl)methylamino]pentan-3-yl]sulfamoyl]-N,N-dipropylbenzamide is sourced from PubChem (CID 90709511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).