N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide

C28H33N3O5S — CID 164628828

About N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide

N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide (PubChem CID 164628828) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide
• PubChem CID: 164628828
• Molecular Formula: C28H33N3O5S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.21
• IUPAC Name: N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCOc4ccc(OC(C)C)cc43)cc2)nc1
• InChI: InChI=1S/C28H33N3O5S/c1-4-37(33,34)25-11-9-23(29-19-25)18-30-28(32)22-7-5-21(6-8-22)13-14-31-15-16-35-27-12-10-24(17-26(27)31)36-20(2)3/h5-12,17,19-20H,4,13-16,18H2,1-3H3,(H,30,32)
• InChIKey: PGCXGBWVFHQCIO-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide?

The IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide (CID 164628828) is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide.

What is the SMILES notation for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide?

The canonical SMILES for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCOc4ccc(OC(C)C)cc43)cc2)nc1.

What is the InChIKey of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide?

The InChIKey is PGCXGBWVFHQCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-4-37(33,34)25-11-9-23(29-19-25)18-30-28(32)22-7-5-21(6-8-22)13-14-31-15-16-35-27-12-10-24(17-26(27)31)36-20(2)3/h5-12,17,19-20H,4,13-16,18H2,1-3H3,(H,30,32).

What are the key properties of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide?

N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide has a molecular weight of 523.66 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide is sourced from PubChem (CID 164628828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).