4-(benzenesulfonyl)-6-chloro-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H26ClN3O7S2 — CID 133240502

About 4-(benzenesulfonyl)-6-chloro-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-6-chloro-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133240502) has the molecular formula C25H26ClN3O7S2 and a molecular weight of 580.08 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-chloro-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-6-chloro-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133240502
• Molecular Formula: C25H26ClN3O7S2
• Molecular Weight: 580.08 g/mol
• Exact Mass: 579.09
• IUPAC Name: 4-(benzenesulfonyl)-6-chloro-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1
• InChI: InChI=1S/C25H26ClN3O7S2/c1-28(2)37(31,32)21-11-9-19(10-12-21)35-15-14-27-25(30)24-17-29(22-16-18(26)8-13-23(22)36-24)38(33,34)20-6-4-3-5-7-20/h3-13,16,24H,14-15,17H2,1-2H3,(H,27,30)
• InChIKey: CXARUTFICJCXJI-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.08
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
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 4-(benzenesulfonyl)-6-chloro-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-(benzenesulfonyl)-6-chloro-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133240502) is 4-(benzenesulfonyl)-6-chloro-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-(benzenesulfonyl)-6-chloro-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-(benzenesulfonyl)-6-chloro-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1.

What is the InChIKey of 4-(benzenesulfonyl)-6-chloro-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is CXARUTFICJCXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O7S2/c1-28(2)37(31,32)21-11-9-19(10-12-21)35-15-14-27-25(30)24-17-29(22-16-18(26)8-13-23(22)36-24)38(33,34)20-6-4-3-5-7-20/h3-13,16,24H,14-15,17H2,1-2H3,(H,27,30).

What are the key properties of 4-(benzenesulfonyl)-6-chloro-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-(benzenesulfonyl)-6-chloro-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 580.08 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-6-chloro-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133240502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).