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

C33H34N2O7S2 — CID 54724864

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

4-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 54724864) has the molecular formula C33H34N2O7S2 and a molecular weight of 634.78 g/mol. Its IUPAC name is 4-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
• PubChem CID: 54724864
• Molecular Formula: C33H34N2O7S2
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.18
• IUPAC Name: 4-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
• SMILES: O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)c1)C1CC1)CCCCCC2
• InChI: InChI=1S/C33H34N2O7S2/c36-32-28-13-6-1-2-7-14-29(28)42-33(37)31(32)30(22-15-16-22)23-9-8-10-25(21-23)35-44(40,41)27-19-17-24(18-20-27)34-43(38,39)26-11-4-3-5-12-26/h3-5,8-12,17-22,30,34-36H,1-2,6-7,13-16H2
• InChIKey: VSFXBXCQFSTZOF-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 142.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide (CID 54724864) is 4-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 4-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide is O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)c1)C1CC1)CCCCCC2.

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

The InChIKey is VSFXBXCQFSTZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O7S2/c36-32-28-13-6-1-2-7-14-29(28)42-33(37)31(32)30(22-15-16-22)23-9-8-10-25(21-23)35-44(40,41)27-19-17-24(18-20-27)34-43(38,39)26-11-4-3-5-12-26/h3-5,8-12,17-22,30,34-36H,1-2,6-7,13-16H2.

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

4-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 634.78 g/mol, XLogP of 6.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54724864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).