4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H26N2O6S — CID 133231278

About 4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133231278) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133231278
• Molecular Formula: C28H26N2O6S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.15
• IUPAC Name: 4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2CC(C(=O)NCCOc3ccc4ccccc4c3)Oc3ccccc32)cc1
• InChI: InChI=1S/C28H26N2O6S/c1-34-22-12-14-24(15-13-22)37(32,33)30-19-27(36-26-9-5-4-8-25(26)30)28(31)29-16-17-35-23-11-10-20-6-2-3-7-21(20)18-23/h2-15,18,27H,16-17,19H2,1H3,(H,29,31)
• InChIKey: CXRMFJZQUUTHJV-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133231278) is 4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CC(C(=O)NCCOc3ccc4ccccc4c3)Oc3ccccc32)cc1.

What is the InChIKey of 4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is CXRMFJZQUUTHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-34-22-12-14-24(15-13-22)37(32,33)30-19-27(36-26-9-5-4-8-25(26)30)28(31)29-16-17-35-23-11-10-20-6-2-3-7-21(20)18-23/h2-15,18,27H,16-17,19H2,1H3,(H,29,31).

What are the key properties of 4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 518.59 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133231278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).