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

C27H31ClFN3O7S — CID 163441748

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

6-chloro-4-(2-ethoxyethylsulfonyl)-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 163441748) has the molecular formula C27H31ClFN3O7S and a molecular weight of 596.08 g/mol. Its IUPAC name is 6-chloro-4-(2-ethoxyethylsulfonyl)-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-4-(2-ethoxyethylsulfonyl)-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 163441748
• Molecular Formula: C27H31ClFN3O7S
• Molecular Weight: 596.08 g/mol
• Exact Mass: 595.16
• IUPAC Name: 6-chloro-4-(2-ethoxyethylsulfonyl)-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCOCCS(=O)(=O)N1CC(C(=O)NC23CC(NC(=O)COc4ccc(C)c(F)c4)(C2)C3)Oc2ccc(Cl)cc21
• InChI: InChI=1S/C27H31ClFN3O7S/c1-3-37-8-9-40(35,36)32-12-23(39-22-7-5-18(28)10-21(22)32)25(34)31-27-14-26(15-27,16-27)30-24(33)13-38-19-6-4-17(2)20(29)11-19/h4-7,10-11,23H,3,8-9,12-16H2,1-2H3,(H,30,33)(H,31,34)
• InChIKey: JOPPKSYNXFJUTA-UHFFFAOYSA-N
• XLogP: 2.71
• 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	596.08
LogP ≤ 5	2.71
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-4-(2-ethoxyethylsulfonyl)-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 6-chloro-4-(2-ethoxyethylsulfonyl)-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 163441748) is 6-chloro-4-(2-ethoxyethylsulfonyl)-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

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

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

The InChIKey is JOPPKSYNXFJUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN3O7S/c1-3-37-8-9-40(35,36)32-12-23(39-22-7-5-18(28)10-21(22)32)25(34)31-27-14-26(15-27,16-27)30-24(33)13-38-19-6-4-17(2)20(29)11-19/h4-7,10-11,23H,3,8-9,12-16H2,1-2H3,(H,30,33)(H,31,34).

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

6-chloro-4-(2-ethoxyethylsulfonyl)-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 596.08 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(2-ethoxyethylsulfonyl)-N-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 163441748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).