4-(benzenesulfonyl)-6-methyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C29H33N3O7S2 — CID 133244774

About 4-(benzenesulfonyl)-6-methyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-6-methyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133244774) has the molecular formula C29H33N3O7S2 and a molecular weight of 599.73 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-methyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-6-methyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133244774
• Molecular Formula: C29H33N3O7S2
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.18
• IUPAC Name: 4-(benzenesulfonyl)-6-methyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC(C(=O)NCCOc1ccc(S(=O)(=O)N3CCCCC3)cc1)O2
• InChI: InChI=1S/C29H33N3O7S2/c1-22-10-15-27-26(20-22)32(41(36,37)24-8-4-2-5-9-24)21-28(39-27)29(33)30-16-19-38-23-11-13-25(14-12-23)40(34,35)31-17-6-3-7-18-31/h2,4-5,8-15,20,28H,3,6-7,16-19,21H2,1H3,(H,30,33)
• InChIKey: WBSJIVBIDTYFDX-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-methyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-(benzenesulfonyl)-6-methyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133244774) is 4-(benzenesulfonyl)-6-methyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-(benzenesulfonyl)-6-methyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-(benzenesulfonyl)-6-methyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC(C(=O)NCCOc1ccc(S(=O)(=O)N3CCCCC3)cc1)O2.

What is the InChIKey of 4-(benzenesulfonyl)-6-methyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is WBSJIVBIDTYFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O7S2/c1-22-10-15-27-26(20-22)32(41(36,37)24-8-4-2-5-9-24)21-28(39-27)29(33)30-16-19-38-23-11-13-25(14-12-23)40(34,35)31-17-6-3-7-18-31/h2,4-5,8-15,20,28H,3,6-7,16-19,21H2,1H3,(H,30,33).

What are the key properties of 4-(benzenesulfonyl)-6-methyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-(benzenesulfonyl)-6-methyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 599.73 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-6-methyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133244774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).