methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C25H24N2O8S — CID 133159916

About methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 133159916) has the molecular formula C25H24N2O8S and a molecular weight of 512.54 g/mol. Its IUPAC name is methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
• PubChem CID: 133159916
• Molecular Formula: C25H24N2O8S
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.13
• IUPAC Name: methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
• SMILES: COC(=O)C1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)c2ccccc2O1
• InChI: InChI=1S/C25H24N2O8S/c1-32-18-9-7-17(8-10-18)26-36(30,31)20-13-11-19(12-14-20)34-16-24(28)27-15-23(25(29)33-2)35-22-6-4-3-5-21(22)27/h3-14,23,26H,15-16H2,1-2H3
• InChIKey: DEIUGQOUGMPVGA-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?

The IUPAC name of methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 133159916) is methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

What is the SMILES notation for methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?

The canonical SMILES for methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)C1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)c2ccccc2O1.

What is the InChIKey of methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?

The InChIKey is DEIUGQOUGMPVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O8S/c1-32-18-9-7-17(8-10-18)26-36(30,31)20-13-11-19(12-14-20)34-16-24(28)27-15-23(25(29)33-2)35-22-6-4-3-5-21(22)27/h3-14,23,26H,15-16H2,1-2H3.

What are the key properties of methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?

methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 512.54 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 133159916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).