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

C25H27NO5S2 — CID 54688975

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

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-2-sulfonamide (PubChem CID 54688975) has the molecular formula C25H27NO5S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-2-sulfonamide
• PubChem CID: 54688975
• Molecular Formula: C25H27NO5S2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.13
• IUPAC Name: N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-2-sulfonamide
• SMILES: O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3cccs3)c1)C1CC1)CCCCCC2
• InChI: InChI=1S/C25H27NO5S2/c27-24-19-9-3-1-2-4-10-20(19)31-25(28)23(24)22(16-12-13-16)17-7-5-8-18(15-17)26-33(29,30)21-11-6-14-32-21/h5-8,11,14-16,22,26-27H,1-4,9-10,12-13H2
• InChIKey: FJSWTENRGJRAHQ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.41
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-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-2-sulfonamide?

The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-2-sulfonamide (CID 54688975) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-2-sulfonamide.

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

The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-2-sulfonamide is O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3cccs3)c1)C1CC1)CCCCCC2.

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

The InChIKey is FJSWTENRGJRAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S2/c27-24-19-9-3-1-2-4-10-20(19)31-25(28)23(24)22(16-12-13-16)17-7-5-8-18(15-17)26-33(29,30)21-11-6-14-32-21/h5-8,11,14-16,22,26-27H,1-4,9-10,12-13H2.

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

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 485.63 g/mol, XLogP of 5.41, 6 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-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 54688975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).