(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide

C27H25ClIN3O5S — CID 126005503

About (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 126005503) has the molecular formula C27H25ClIN3O5S and a molecular weight of 665.94 g/mol. Its IUPAC name is (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 126005503
• Molecular Formula: C27H25ClIN3O5S
• Molecular Weight: 665.94 g/mol
• Exact Mass: 665.02
• IUPAC Name: (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: C#CCOc1c(Cl)cc(/C=N\NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(I)cc2)cc1OCC
• InChI: InChI=1S/C27H25ClIN3O5S/c1-3-14-37-26-23(28)15-20(17-25(26)36-4-2)18-30-31-27(33)24(16-19-8-6-5-7-9-19)32-38(34,35)22-12-10-21(29)11-13-22/h1,5-13,15,17-18,24,32H,4,14,16H2,2H3,(H,31,33)/b30-18-/t24-/m0/s1
• InChIKey: PIWCKFOFBQSPHP-WLMZRZLBSA-N
• XLogP: 4.40
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.94
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide (CID 126005503) is (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide is C#CCOc1c(Cl)cc(/C=N\NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(I)cc2)cc1OCC.

What is the InChIKey of (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is PIWCKFOFBQSPHP-WLMZRZLBSA-N. The full InChI is InChI=1S/C27H25ClIN3O5S/c1-3-14-37-26-23(28)15-20(17-25(26)36-4-2)18-30-31-27(33)24(16-19-8-6-5-7-9-19)32-38(34,35)22-12-10-21(29)11-13-22/h1,5-13,15,17-18,24,32H,4,14,16H2,2H3,(H,31,33)/b30-18-/t24-/m0/s1.

What are the key properties of (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?

(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 665.94 g/mol, XLogP of 4.40, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 126005503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).