[1-methoxy-6-(3-methoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide

C27H29NO7S — CID 18188771

About [1-methoxy-6-(3-methoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide

[1-methoxy-6-(3-methoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188771) has the molecular formula C27H29NO7S and a molecular weight of 511.60 g/mol. Its IUPAC name is [1-methoxy-6-(3-methoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

• Compound Name: [1-methoxy-6-(3-methoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
• PubChem CID: 18188771
• Molecular Formula: C27H29NO7S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.17
• IUPAC Name: [1-methoxy-6-(3-methoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
• SMILES: C=CCOCCOc1ccc2c(c1OC)-c1ccc(CS(N)(=O)=O)cc1C(c1cccc(OC)c1)O2
• InChI: InChI=1S/C27H29NO7S/c1-4-12-33-13-14-34-24-11-10-23-25(27(24)32-3)21-9-8-18(17-36(28,29)30)15-22(21)26(35-23)19-6-5-7-20(16-19)31-2/h4-11,15-16,26H,1,12-14,17H2,2-3H3,(H2,28,29,30)
• InChIKey: TXSZXKLBHUXPHW-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 106.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-methoxy-6-(3-methoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?

The IUPAC name of [1-methoxy-6-(3-methoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188771) is [1-methoxy-6-(3-methoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide.

What is the SMILES notation for [1-methoxy-6-(3-methoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?

The canonical SMILES for [1-methoxy-6-(3-methoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide is C=CCOCCOc1ccc2c(c1OC)-c1ccc(CS(N)(=O)=O)cc1C(c1cccc(OC)c1)O2.

What is the InChIKey of [1-methoxy-6-(3-methoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?

The InChIKey is TXSZXKLBHUXPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO7S/c1-4-12-33-13-14-34-24-11-10-23-25(27(24)32-3)21-9-8-18(17-36(28,29)30)15-22(21)26(35-23)19-6-5-7-20(16-19)31-2/h4-11,15-16,26H,1,12-14,17H2,2-3H3,(H2,28,29,30).

What are the key properties of [1-methoxy-6-(3-methoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?

[1-methoxy-6-(3-methoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 511.60 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methoxy-6-(3-methoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).