8-methoxy-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

C24H31NO5S — CID 45267459

About 8-methoxy-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

8-methoxy-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (PubChem CID 45267459) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is 8-methoxy-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.

Molecular Properties

• Compound Name: 8-methoxy-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
• PubChem CID: 45267459
• Molecular Formula: C24H31NO5S
• Molecular Weight: 445.58 g/mol
• Exact Mass: 445.19
• IUPAC Name: 8-methoxy-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
• SMILES: COc1cccc2c1OC(c1ccc(OCCCN3CCC[C@H]3C)cc1)C(C)S2(=O)=O
• InChI: InChI=1S/C24H31NO5S/c1-17-7-5-14-25(17)15-6-16-29-20-12-10-19(11-13-20)23-18(2)31(26,27)22-9-4-8-21(28-3)24(22)30-23/h4,8-13,17-18,23H,5-7,14-16H2,1-3H3/t17-,18?,23?/m1/s1
• InChIKey: FWYZZPBECMKUCM-GBFLJEJBSA-N
• XLogP: 4.24
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.58
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?

The IUPAC name of 8-methoxy-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (CID 45267459) is 8-methoxy-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.

What is the SMILES notation for 8-methoxy-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?

The canonical SMILES for 8-methoxy-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is COc1cccc2c1OC(c1ccc(OCCCN3CCC[C@H]3C)cc1)C(C)S2(=O)=O.

What is the InChIKey of 8-methoxy-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?

The InChIKey is FWYZZPBECMKUCM-GBFLJEJBSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-17-7-5-14-25(17)15-6-16-29-20-12-10-19(11-13-20)23-18(2)31(26,27)22-9-4-8-21(28-3)24(22)30-23/h4,8-13,17-18,23H,5-7,14-16H2,1-3H3/t17-,18?,23?/m1/s1.

What are the key properties of 8-methoxy-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?

8-methoxy-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide has a molecular weight of 445.58 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methoxy-3-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is sourced from PubChem (CID 45267459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).