N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide

C29H29NO6S — CID 70199220

About N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide

N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide (PubChem CID 70199220) has the molecular formula C29H29NO6S and a molecular weight of 519.62 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide
• PubChem CID: 70199220
• Molecular Formula: C29H29NO6S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.17
• IUPAC Name: N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide
• SMILES: O=C1CCCCCc2oc(=O)c(C(c3cccc(NS(=O)(=O)C=Cc4ccccc4)c3)C3CC3)c(O)c21
• InChI: InChI=1S/C29H29NO6S/c31-23-12-5-2-6-13-24-26(23)28(32)27(29(33)36-24)25(20-14-15-20)21-10-7-11-22(18-21)30-37(34,35)17-16-19-8-3-1-4-9-19/h1,3-4,7-11,16-18,20,25,30,32H,2,5-6,12-15H2
• InChIKey: XFMUGRBEPIHPCH-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide?

The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide (CID 70199220) is N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide.

What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide?

The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide is O=C1CCCCCc2oc(=O)c(C(c3cccc(NS(=O)(=O)C=Cc4ccccc4)c3)C3CC3)c(O)c21.

What is the InChIKey of N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide?

The InChIKey is XFMUGRBEPIHPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6S/c31-23-12-5-2-6-13-24-26(23)28(32)27(29(33)36-24)25(20-14-15-20)21-10-7-11-22(18-21)30-37(34,35)17-16-19-8-3-1-4-9-19/h1,3-4,7-11,16-18,20,25,30,32H,2,5-6,12-15H2.

What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide?

N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide has a molecular weight of 519.62 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 70199220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).