6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-ethoxyethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H28Cl2FN3O7S — CID 142586704

About 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-ethoxyethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-ethoxyethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 142586704) has the molecular formula C26H28Cl2FN3O7S and a molecular weight of 616.50 g/mol. Its IUPAC name is 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-ethoxyethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-ethoxyethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 142586704
• Molecular Formula: C26H28Cl2FN3O7S
• Molecular Weight: 616.50 g/mol
• Exact Mass: 615.10
• IUPAC Name: 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-ethoxyethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCOCCS(=O)(=O)N1CC(C(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)Oc2ccc(Cl)cc21
• InChI: InChI=1S/C26H28Cl2FN3O7S/c1-2-37-7-8-40(35,36)32-11-22(39-21-6-3-16(27)9-20(21)32)24(34)31-26-13-25(14-26,15-26)30-23(33)12-38-17-4-5-18(28)19(29)10-17/h3-6,9-10,22H,2,7-8,11-15H2,1H3,(H,30,33)(H,31,34)
• InChIKey: ZNFHLMGVSAIUIG-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.50
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-ethoxyethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-ethoxyethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 142586704) is 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-ethoxyethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-ethoxyethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-ethoxyethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOCCS(=O)(=O)N1CC(C(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)Oc2ccc(Cl)cc21.

What is the InChIKey of 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-ethoxyethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is ZNFHLMGVSAIUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FN3O7S/c1-2-37-7-8-40(35,36)32-11-22(39-21-6-3-16(27)9-20(21)32)24(34)31-26-13-25(14-26,15-26)30-23(33)12-38-17-4-5-18(28)19(29)10-17/h3-6,9-10,22H,2,7-8,11-15H2,1H3,(H,30,33)(H,31,34).

What are the key properties of 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-ethoxyethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-ethoxyethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 616.50 g/mol, XLogP of 3.05, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-ethoxyethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 142586704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).