2-(4-ethylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide

C29H34N2O5S — CID 164609694

About 2-(4-ethylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide (PubChem CID 164609694) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-ethylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide
• PubChem CID: 164609694
• Molecular Formula: C29H34N2O5S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.22
• IUPAC Name: 2-(4-ethylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide
• SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCOc4ccc(OC(C)C)cc43)cc2)cc1
• InChI: InChI=1S/C29H34N2O5S/c1-4-37(33,34)26-12-7-23(8-13-26)19-29(32)30-24-9-5-22(6-10-24)15-16-31-17-18-35-28-14-11-25(20-27(28)31)36-21(2)3/h5-14,20-21H,4,15-19H2,1-3H3,(H,30,32)
• InChIKey: JVFQGIBUOGAVEF-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide?

The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide (CID 164609694) is 2-(4-ethylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide.

What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide?

The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCOc4ccc(OC(C)C)cc43)cc2)cc1.

What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide?

The InChIKey is JVFQGIBUOGAVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5S/c1-4-37(33,34)26-12-7-23(8-13-26)19-29(32)30-24-9-5-22(6-10-24)15-16-31-17-18-35-28-14-11-25(20-27(28)31)36-21(2)3/h5-14,20-21H,4,15-19H2,1-3H3,(H,30,32).

What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide?

2-(4-ethylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide has a molecular weight of 522.67 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylsulfonylphenyl)-N-[4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]phenyl]acetamide is sourced from PubChem (CID 164609694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).