5-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide

C25H20Cl2N4O5S — CID 59846918

About 5-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide

5-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide (PubChem CID 59846918) has the molecular formula C25H20Cl2N4O5S and a molecular weight of 559.43 g/mol. Its IUPAC name is 5-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide.

Molecular Properties

• Compound Name: 5-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide
• PubChem CID: 59846918
• Molecular Formula: C25H20Cl2N4O5S
• Molecular Weight: 559.43 g/mol
• Exact Mass: 558.05
• IUPAC Name: 5-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide
• SMILES: [C-]#[N+]c1cccc(Cl)c1Oc1cc([C@H]2CC(=O)N(c3ccc(NS(C)(=O)=O)c(C(N)=O)c3)C2)ccc1Cl
• InChI: InChI=1S/C25H20Cl2N4O5S/c1-29-21-5-3-4-19(27)24(21)36-22-10-14(6-8-18(22)26)15-11-23(32)31(13-15)16-7-9-20(30-37(2,34)35)17(12-16)25(28)33/h3-10,12,15,30H,11,13H2,2H3,(H2,28,33)/t15-/m0/s1
• InChIKey: SPOYHDRNNPQMHT-HNNXBMFYSA-N
• XLogP: 5.33
• TPSA: 123.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.43
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide?

The IUPAC name of 5-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide (CID 59846918) is 5-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide.

What is the SMILES notation for 5-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide?

The canonical SMILES for 5-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide is [C-]#[N+]c1cccc(Cl)c1Oc1cc([C@H]2CC(=O)N(c3ccc(NS(C)(=O)=O)c(C(N)=O)c3)C2)ccc1Cl.

What is the InChIKey of 5-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide?

The InChIKey is SPOYHDRNNPQMHT-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O5S/c1-29-21-5-3-4-19(27)24(21)36-22-10-14(6-8-18(22)26)15-11-23(32)31(13-15)16-7-9-20(30-37(2,34)35)17(12-16)25(28)33/h3-10,12,15,30H,11,13H2,2H3,(H2,28,33)/t15-/m0/s1.

What are the key properties of 5-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide?

5-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide has a molecular weight of 559.43 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide is sourced from PubChem (CID 59846918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).