4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C31H28FN3O5S — CID 133179856

About 4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133179856) has the molecular formula C31H28FN3O5S and a molecular weight of 573.65 g/mol. Its IUPAC name is 4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133179856
• Molecular Formula: C31H28FN3O5S
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.17
• IUPAC Name: 4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(NCc1ccccc1)C1CN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c2ccccc2O1
• InChI: InChI=1S/C31H28FN3O5S/c32-25-17-15-24(16-18-25)20-34(41(38,39)26-11-5-2-6-12-26)22-30(36)35-21-29(40-28-14-8-7-13-27(28)35)31(37)33-19-23-9-3-1-4-10-23/h1-18,29H,19-22H2,(H,33,37)
• InChIKey: YZBKILMTJZJPOS-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133179856) is 4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCc1ccccc1)C1CN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c2ccccc2O1.

What is the InChIKey of 4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is YZBKILMTJZJPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O5S/c32-25-17-15-24(16-18-25)20-34(41(38,39)26-11-5-2-6-12-26)22-30(36)35-21-29(40-28-14-8-7-13-27(28)35)31(37)33-19-23-9-3-1-4-10-23/h1-18,29H,19-22H2,(H,33,37).

What are the key properties of 4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 573.65 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133179856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).