N-[2-chloro-4-fluoro-5-(6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-N-(chloromethylsulfonyl)acetamide

C15H13Cl2F2N3O5S — CID 18786888

About N-[2-chloro-4-fluoro-5-(6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-N-(chloromethylsulfonyl)acetamide

N-[2-chloro-4-fluoro-5-(6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-N-(chloromethylsulfonyl)acetamide (PubChem CID 18786888) has the molecular formula C15H13Cl2F2N3O5S and a molecular weight of 456.25 g/mol. Its IUPAC name is N-[2-chloro-4-fluoro-5-(6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-N-(chloromethylsulfonyl)acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-fluoro-5-(6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-N-(chloromethylsulfonyl)acetamide
• PubChem CID: 18786888
• Molecular Formula: C15H13Cl2F2N3O5S
• Molecular Weight: 456.25 g/mol
• Exact Mass: 454.99
• IUPAC Name: N-[2-chloro-4-fluoro-5-(6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-N-(chloromethylsulfonyl)acetamide
• SMILES: CC(=O)N(c1cc(N2C(=O)C3CC(F)CN3C2=O)c(F)cc1Cl)S(=O)(=O)CCl
• InChI: InChI=1S/C15H13Cl2F2N3O5S/c1-7(23)22(28(26,27)6-16)11-4-12(10(19)3-9(11)17)21-14(24)13-2-8(18)5-20(13)15(21)25/h3-4,8,13H,2,5-6H2,1H3
• InChIKey: XWWMRCXTLMZYQL-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 95.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.25
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-fluoro-5-(6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-N-(chloromethylsulfonyl)acetamide?

The IUPAC name of N-[2-chloro-4-fluoro-5-(6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-N-(chloromethylsulfonyl)acetamide (CID 18786888) is N-[2-chloro-4-fluoro-5-(6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-N-(chloromethylsulfonyl)acetamide.

What is the SMILES notation for N-[2-chloro-4-fluoro-5-(6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-N-(chloromethylsulfonyl)acetamide?

The canonical SMILES for N-[2-chloro-4-fluoro-5-(6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-N-(chloromethylsulfonyl)acetamide is CC(=O)N(c1cc(N2C(=O)C3CC(F)CN3C2=O)c(F)cc1Cl)S(=O)(=O)CCl.

What is the InChIKey of N-[2-chloro-4-fluoro-5-(6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-N-(chloromethylsulfonyl)acetamide?

The InChIKey is XWWMRCXTLMZYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F2N3O5S/c1-7(23)22(28(26,27)6-16)11-4-12(10(19)3-9(11)17)21-14(24)13-2-8(18)5-20(13)15(21)25/h3-4,8,13H,2,5-6H2,1H3.

What are the key properties of N-[2-chloro-4-fluoro-5-(6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-N-(chloromethylsulfonyl)acetamide?

N-[2-chloro-4-fluoro-5-(6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-N-(chloromethylsulfonyl)acetamide has a molecular weight of 456.25 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-fluoro-5-(6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-N-(chloromethylsulfonyl)acetamide is sourced from PubChem (CID 18786888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).