N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide

C31H37NO7S — CID 70196364

About N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide

N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide (PubChem CID 70196364) has the molecular formula C31H37NO7S and a molecular weight of 567.70 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]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide.

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]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
• PubChem CID: 70196364
• Molecular Formula: C31H37NO7S
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.23
• IUPAC Name: N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
• SMILES: CC1(C)C2CCC1(CS(=O)(=O)Nc1cccc(C(c3c(O)c4c(oc3=O)CCCCCC4=O)C3CC3)c1)C(=O)C2
• InChI: InChI=1S/C31H37NO7S/c1-30(2)20-13-14-31(30,24(34)16-20)17-40(37,38)32-21-8-6-7-19(15-21)25(18-11-12-18)27-28(35)26-22(33)9-4-3-5-10-23(26)39-29(27)36/h6-8,15,18,20,25,32,35H,3-5,9-14,16-17H2,1-2H3
• InChIKey: LEKIWXLQHBYBGI-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 130.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?

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]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide (CID 70196364) is N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide.

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]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?

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]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide is CC1(C)C2CCC1(CS(=O)(=O)Nc1cccc(C(c3c(O)c4c(oc3=O)CCCCCC4=O)C3CC3)c1)C(=O)C2.

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]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?

The InChIKey is LEKIWXLQHBYBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO7S/c1-30(2)20-13-14-31(30,24(34)16-20)17-40(37,38)32-21-8-6-7-19(15-21)25(18-11-12-18)27-28(35)26-22(33)9-4-3-5-10-23(26)39-29(27)36/h6-8,15,18,20,25,32,35H,3-5,9-14,16-17H2,1-2H3.

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]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?

N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide has a molecular weight of 567.70 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide is sourced from PubChem (CID 70196364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).