tert-butyl 4-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-8,8-dioxo-8λ6-thia-2-azaspiro[4.5]decane-2-carboxylate

C22H27Cl2F2N3O6S — CID 170758220

About tert-butyl 4-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-8,8-dioxo-8λ6-thia-2-azaspiro[4.5]decane-2-carboxylate

tert-butyl 4-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-8,8-dioxo-8λ6-thia-2-azaspiro[4.5]decane-2-carboxylate (PubChem CID 170758220) has the molecular formula C22H27Cl2F2N3O6S and a molecular weight of 570.44 g/mol. Its IUPAC name is tert-butyl 4-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-8,8-dioxo-8λ6-thia-2-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-8,8-dioxo-8λ6-thia-2-azaspiro[4.5]decane-2-carboxylate
• PubChem CID: 170758220
• Molecular Formula: C22H27Cl2F2N3O6S
• Molecular Weight: 570.44 g/mol
• Exact Mass: 569.10
• IUPAC Name: tert-butyl 4-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-8,8-dioxo-8λ6-thia-2-azaspiro[4.5]decane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(C(=O)NNC(=O)C(F)(F)c2ccc(Cl)c(Cl)c2)C2(CCS(=O)(=O)CC2)C1
• InChI: InChI=1S/C22H27Cl2F2N3O6S/c1-20(2,3)35-19(32)29-11-14(21(12-29)6-8-36(33,34)9-7-21)17(30)27-28-18(31)22(25,26)13-4-5-15(23)16(24)10-13/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: NZEYAZZIUPJLMS-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.44
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-8,8-dioxo-8λ6-thia-2-azaspiro[4.5]decane-2-carboxylate?

The IUPAC name of tert-butyl 4-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-8,8-dioxo-8λ6-thia-2-azaspiro[4.5]decane-2-carboxylate (CID 170758220) is tert-butyl 4-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-8,8-dioxo-8λ6-thia-2-azaspiro[4.5]decane-2-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-8,8-dioxo-8λ6-thia-2-azaspiro[4.5]decane-2-carboxylate?

The canonical SMILES for tert-butyl 4-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-8,8-dioxo-8λ6-thia-2-azaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)NNC(=O)C(F)(F)c2ccc(Cl)c(Cl)c2)C2(CCS(=O)(=O)CC2)C1.

What is the InChIKey of tert-butyl 4-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-8,8-dioxo-8λ6-thia-2-azaspiro[4.5]decane-2-carboxylate?

The InChIKey is NZEYAZZIUPJLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2F2N3O6S/c1-20(2,3)35-19(32)29-11-14(21(12-29)6-8-36(33,34)9-7-21)17(30)27-28-18(31)22(25,26)13-4-5-15(23)16(24)10-13/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,27,30)(H,28,31).

What are the key properties of tert-butyl 4-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-8,8-dioxo-8λ6-thia-2-azaspiro[4.5]decane-2-carboxylate?

tert-butyl 4-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-8,8-dioxo-8λ6-thia-2-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 570.44 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-8,8-dioxo-8λ6-thia-2-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 170758220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).