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

C33H32N2O8S2 — CID 70200888

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

3-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 70200888) has the molecular formula C33H32N2O8S2 and a molecular weight of 648.76 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
• PubChem CID: 70200888
• Molecular Formula: C33H32N2O8S2
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.16
• IUPAC Name: 3-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
• SMILES: O=C1CCCCCc2oc(=O)c(C(c3cccc(NS(=O)(=O)c4cccc(NS(=O)(=O)c5ccccc5)c4)c3)C3CC3)c(O)c21
• InChI: InChI=1S/C33H32N2O8S2/c36-27-15-5-2-6-16-28-30(27)32(37)31(33(38)43-28)29(21-17-18-21)22-9-7-10-23(19-22)34-45(41,42)26-14-8-11-24(20-26)35-44(39,40)25-12-3-1-4-13-25/h1,3-4,7-14,19-21,29,34-35,37H,2,5-6,15-18H2
• InChIKey: VBTXRJQYDBXIBK-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 159.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide (CID 70200888) is 3-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 3-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide is O=C1CCCCCc2oc(=O)c(C(c3cccc(NS(=O)(=O)c4cccc(NS(=O)(=O)c5ccccc5)c4)c3)C3CC3)c(O)c21.

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

The InChIKey is VBTXRJQYDBXIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O8S2/c36-27-15-5-2-6-16-28-30(27)32(37)31(33(38)43-28)29(21-17-18-21)22-9-7-10-23(19-22)34-45(41,42)26-14-8-11-24(20-26)35-44(39,40)25-12-3-1-4-13-25/h1,3-4,7-14,19-21,29,34-35,37H,2,5-6,15-18H2.

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

3-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 648.76 g/mol, XLogP of 5.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 70200888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).