(2R)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide

C33H27ClIN3O4S — CID 126005174

About (2R)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide

(2R)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 126005174) has the molecular formula C33H27ClIN3O4S and a molecular weight of 724.02 g/mol. Its IUPAC name is (2R)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 126005174
• Molecular Formula: C33H27ClIN3O4S
• Molecular Weight: 724.02 g/mol
• Exact Mass: 723.05
• IUPAC Name: (2R)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: O=C(N/N=C\c1c(OCc2ccc(Cl)cc2)ccc2ccccc12)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1
• InChI: InChI=1S/C33H27ClIN3O4S/c34-26-13-10-24(11-14-26)22-42-32-19-12-25-8-4-5-9-29(25)30(32)21-36-37-33(39)31(20-23-6-2-1-3-7-23)38-43(40,41)28-17-15-27(35)16-18-28/h1-19,21,31,38H,20,22H2,(H,37,39)/b36-21-/t31-/m1/s1
• InChIKey: MCTHQZSYIFNETP-ZRJWXFGGSA-N
• XLogP: 6.72
• TPSA: 96.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.02
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide (CID 126005174) is (2R)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide is O=C(N/N=C\c1c(OCc2ccc(Cl)cc2)ccc2ccccc12)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1.

What is the InChIKey of (2R)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is MCTHQZSYIFNETP-ZRJWXFGGSA-N. The full InChI is InChI=1S/C33H27ClIN3O4S/c34-26-13-10-24(11-14-26)22-42-32-19-12-25-8-4-5-9-29(25)30(32)21-36-37-33(39)31(20-23-6-2-1-3-7-23)38-43(40,41)28-17-15-27(35)16-18-28/h1-19,21,31,38H,20,22H2,(H,37,39)/b36-21-/t31-/m1/s1.

What are the key properties of (2R)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

(2R)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 724.02 g/mol, XLogP of 6.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 126005174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).